Datasets:

williamTLmiller
/

bindingdb-chembl-binding-affinity

id stringlengths 79 79	source_key int64 50M 51.6M	complex_kind stringclasses 1 value	endpoint stringclasses 4 values	raw_value stringlengths 1 10	raw_unit stringclasses 1 value	relation stringclasses 3 values	value float64 0 2.15B	lower float64	upper float64	unit stringclasses 1 value	molar_value float64 0 2.15	p_value float64 -0.33 12	p_relation stringclasses 3 values	p_lower float64	p_upper float64	censor_kind stringclasses 2 values	censor_bound float64 0.01 200M ⌀	p_censor_bound float64 0.7 11 ⌀	reported_p_value float64	reported_p_discrepancy float64	evidence_kind stringclasses 1 value
bn:measurement:584327d70fe035bc1180b86b29b25e42ecf4cbf8b4e2eb9b88122b2b4cf8ffef	50,001,636	protein_small_molecule	IC50	44500	nM	eq	44,500	null	null	nM	0.000045	4.35164	eq	null	null	null	null	null	null	null	experimental
bn:measurement:7ce3c915a4c4455ac58b5ee822829f175defbd28b70f709b0fabc110b896f09a	50,001,682	protein_small_molecule	Kd	3.2	nM	eq	3.2	null	null	nM	0	8.49485	eq	null	null	null	null	null	null	null	experimental
bn:measurement:9950cf2d04599eb57f2fceb5d983609d47cb3aef002e120f64b1b5cb214e5f92	50,002,780	protein_small_molecule	IC50	15	nM	eq	15	null	null	nM	0	7.823909	eq	null	null	null	null	null	null	null	experimental
bn:measurement:eb281f721b7ef025c6efb8859fa373aa2bd5c103c532e29e68c7be728b072cea	50,005,991	protein_small_molecule	Ki	582	nM	eq	582	null	null	nM	0.000001	6.235077	eq	null	null	null	null	null	null	null	experimental
bn:measurement:fafae97b0afff0fb44bf56b826593adeb7853846ef245f141f199766070c7909	50,006,983	protein_small_molecule	EC50	2300	nM	eq	2,300	null	null	nM	0.000002	5.638272	eq	null	null	null	null	null	null	null	experimental
bn:measurement:ef5abe2d4f7c9b771ba874e4ad94004fca9ba11674eced38d74715825f119be7	50,008,759	protein_small_molecule	IC50	27000	nM	eq	27,000	null	null	nM	0.000027	4.568636	eq	null	null	null	null	null	null	null	experimental
bn:measurement:c85c65db33be6e7d1fe49258a04c2d8fac78ebb92050aac8610459f09f2389e9	50,009,608	protein_small_molecule	Ki	1400	nM	eq	1,400	null	null	nM	0.000001	5.853872	eq	null	null	null	null	null	null	null	experimental
bn:measurement:4a384c13cf39980b31a490e1b234e113949f6f2c3a51e2b5b7416a7411caaefb	50,011,587	protein_small_molecule	IC50	15000	nM	eq	15,000	null	null	nM	0.000015	4.823909	eq	null	null	null	null	null	null	null	experimental
bn:measurement:412cd4562be6bb3be142cdcbaec1a6f197f64b4918646621461f7939d21dfe47	50,011,811	protein_small_molecule	IC50	800	nM	eq	800	null	null	nM	0.000001	6.09691	eq	null	null	null	null	null	null	null	experimental
bn:measurement:a3e77f6f6fc5af540103dc0afbf48e81c1336f6e76253214720aca6facaaa165	50,015,044	protein_small_molecule	IC50	2.1	nM	eq	2.1	null	null	nM	0	8.677781	eq	null	null	null	null	null	null	null	experimental
bn:measurement:f32b0344aaa69161b4f27845bdeb349222b22a667d992735b345d29f19a52172	50,015,802	protein_small_molecule	Ki	5500	nM	eq	5,500	null	null	nM	0.000006	5.259637	eq	null	null	null	null	null	null	null	experimental
bn:measurement:1f48cb141ce02511c374f34ef6b2fef88bafcbff35c29025f41160cb51a68813	50,016,393	protein_small_molecule	IC50	7000	nM	eq	7,000	null	null	nM	0.000007	5.154902	eq	null	null	null	null	null	null	null	experimental
bn:measurement:f894bb3bd3471679f037724f305f75ea38d0918d7214cab44c80c1f4d238557f	50,018,867	protein_small_molecule	IC50	<110	nM	lt	110	null	null	nM	0	6.958607	gt	null	null	upper_censored	110	6.958607	null	null	experimental
bn:measurement:0906cf2a209bea0612fa57cd02d507d172b07b31cb148d56ab8252287ab02f21	50,019,641	protein_small_molecule	IC50	440	nM	eq	440	null	null	nM	0	6.356547	eq	null	null	null	null	null	null	null	experimental
bn:measurement:f3adc7745287e76052948a1ac1e6811cf325171a6a7bb67a9fd8df3eb24c9c4a	50,021,394	protein_small_molecule	Ki	675	nM	eq	675	null	null	nM	0.000001	6.170696	eq	null	null	null	null	null	null	null	experimental
bn:measurement:5115eef9f2d50a8015b2238f913a3daa71332a1e8409fdc221a0aa786c6e9e33	50,023,406	protein_small_molecule	Ki	2.7	nM	eq	2.7	null	null	nM	0	8.568636	eq	null	null	null	null	null	null	null	experimental
bn:measurement:0c65fdf2ec5d8b0653530e20db89f34e80bae50e1edc114e3d5e434343861534	50,023,881	protein_small_molecule	IC50	300	nM	eq	300	null	null	nM	0	6.522879	eq	null	null	null	null	null	null	null	experimental
bn:measurement:002181055248cd3b995bf42aa9e6214cb4445687b579595cb9bd3c775a63939e	50,024,055	protein_small_molecule	IC50	5800	nM	eq	5,800	null	null	nM	0.000006	5.236572	eq	null	null	null	null	null	null	null	experimental
bn:measurement:66e681491cbcc3b8416e8dc4c95256ed188d302d883f5c6e65b6ed8e86bde5b7	50,024,340	protein_small_molecule	EC50	247	nM	eq	247	null	null	nM	0	6.607303	eq	null	null	null	null	null	null	null	experimental
bn:measurement:d7a70c5385859806dfca463a7153bdde0a975da3326718f9946080abe814b880	50,024,642	protein_small_molecule	IC50	10000	nM	eq	10,000	null	null	nM	0.00001	5	eq	null	null	null	null	null	null	null	experimental
bn:measurement:2cb9ebc0010e99aa92a9d74f985d77b52327b5519bae9b805c141e948728c6d9	50,026,707	protein_small_molecule	IC50	2000	nM	eq	2,000	null	null	nM	0.000002	5.69897	eq	null	null	null	null	null	null	null	experimental
bn:measurement:dee13042ea64adb32c3df5bb1660a9e0e6e5675dd9a2c2b901a47cd07bda5444	50,027,982	protein_small_molecule	Ki	24	nM	eq	24	null	null	nM	0	7.619789	eq	null	null	null	null	null	null	null	experimental
bn:measurement:8341d5e0044654d43720ef4989c44bf8251b0ba9623a5eb3671894cba65e77a2	50,033,517	protein_small_molecule	IC50	380	nM	eq	380	null	null	nM	0	6.420216	eq	null	null	null	null	null	null	null	experimental
bn:measurement:d400a62d04b4bc82c498a55e610e2da987b1553897782b4044c8ac272d4c768a	50,034,577	protein_small_molecule	IC50	1400	nM	eq	1,400	null	null	nM	0.000001	5.853872	eq	null	null	null	null	null	null	null	experimental
bn:measurement:26e98f4dcb869b0c8732163ac0358abe3f843cb15d9f66b8e70b9d001be32080	50,035,208	protein_small_molecule	IC50	>1000	nM	gt	1,000	null	null	nM	0.000001	6	lt	null	null	lower_censored	1,000	6	null	null	experimental
bn:measurement:ef3f14ae7fbf157361e32c774804e388df2053f9fead6870e79aef2f3194b8b2	50,037,694	protein_small_molecule	IC50	14	nM	eq	14	null	null	nM	0	7.853872	eq	null	null	null	null	null	null	null	experimental
bn:measurement:29d7f5bb002c2807dc87e50a55d0c871843a2d4cf35ef0afaa53360162d37ba9	50,040,535	protein_small_molecule	IC50	3000000	nM	eq	3,000,000	null	null	nM	0.003	2.522879	eq	null	null	null	null	null	null	null	experimental
bn:measurement:e14c5207b043f55811583096dfead7957f1cd529fb0e7b94c519fc2cb155084b	50,044,340	protein_small_molecule	IC50	18000	nM	eq	18,000	null	null	nM	0.000018	4.744727	eq	null	null	null	null	null	null	null	experimental
bn:measurement:f70179d94eb37c548ce1dab8363beade3419ac5efb418d54806ede55a9e5ee23	50,046,166	protein_small_molecule	IC50	22	nM	eq	22	null	null	nM	0	7.657577	eq	null	null	null	null	null	null	null	experimental
bn:measurement:e7d2005950c97bf599cf4ef8157dfa2e9dc87fa1f09b5a58f7457cce3369a3f4	50,047,057	protein_small_molecule	IC50	10000	nM	eq	10,000	null	null	nM	0.00001	5	eq	null	null	null	null	null	null	null	experimental
bn:measurement:7b75adab0ff14818b4e64ec9123d3675678dc0609443597edcac67974a7c0082	50,049,717	protein_small_molecule	IC50	3600	nM	eq	3,600	null	null	nM	0.000004	5.443697	eq	null	null	null	null	null	null	null	experimental
bn:measurement:2f2e148045104c4a52a1c209ba9d43a9b72f226d3e2d63acf6ac181ae5eaec83	50,050,719	protein_small_molecule	IC50	61000	nM	eq	61,000	null	null	nM	0.000061	4.21467	eq	null	null	null	null	null	null	null	experimental
bn:measurement:61b4b9f84e7f64c69f434e85feda32549dbaa0a7cceb6f634033f5db76ee0176	50,052,507	protein_small_molecule	Ki	5100	nM	eq	5,100	null	null	nM	0.000005	5.29243	eq	null	null	null	null	null	null	null	experimental
bn:measurement:8999de481c7f6b7861dacbcff582af38324d791be04495d94c6ade1ca02fb4ea	50,053,635	protein_small_molecule	IC50	167000	nM	eq	167,000	null	null	nM	0.000167	3.777284	eq	null	null	null	null	null	null	null	experimental
bn:measurement:d037efd26bc3f6236605ad6f76740e739bb41d15f3bfeda1205053debe3483e6	50,054,864	protein_small_molecule	Ki	13	nM	eq	13	null	null	nM	0	7.886057	eq	null	null	null	null	null	null	null	experimental
bn:measurement:ee70d7c284f1eb9cabe2bb6c5f8149d71891fcaebe6b4da65042ff05ebdac63c	50,055,884	protein_small_molecule	IC50	692	nM	eq	692	null	null	nM	0.000001	6.159894	eq	null	null	null	null	null	null	null	experimental
bn:measurement:38a3650d84595c665a2a3d6b4ac69f58de0bb46abf188bab73801c88410079f5	50,057,123	protein_small_molecule	EC50	0.990000	nM	eq	0.99	null	null	nM	0	9.004365	eq	null	null	null	null	null	null	null	experimental
bn:measurement:8c44b9faac4ad04123bd31c9315abae673da30d875e98f1eda0fec3339467a0c	50,066,941	protein_small_molecule	IC50	61	nM	eq	61	null	null	nM	0	7.21467	eq	null	null	null	null	null	null	null	experimental
bn:measurement:49f4a4117cddd444c59e0c8c9a9c870dfb5b31dbb6b9d6d8e51a0d9799d6cd09	50,067,070	protein_small_molecule	EC50	<5012	nM	lt	5,012	null	null	nM	0.000005	5.299989	gt	null	null	upper_censored	5,012	5.299989	null	null	experimental
bn:measurement:e0ce202c31407f424324655854d47f275c3350230d719ea19b0b87e1e2811cf3	50,067,612	protein_small_molecule	IC50	340	nM	eq	340	null	null	nM	0	6.468521	eq	null	null	null	null	null	null	null	experimental
bn:measurement:64d509311aeb024e9a1799560d50cd9815f418b06636af2bc494217aab277583	50,069,872	protein_small_molecule	EC50	<1000	nM	lt	1,000	null	null	nM	0.000001	6	gt	null	null	upper_censored	1,000	6	null	null	experimental
bn:measurement:727161c39840f9e069de70064dc196117d77adef673a479b65aba5ca17ee1c11	50,071,693	protein_small_molecule	IC50	>100000	nM	gt	100,000	null	null	nM	0.0001	4	lt	null	null	lower_censored	100,000	4	null	null	experimental
bn:measurement:199295a1ec649899edcb8a8a81c1080de7f483b3cd9b59cee2a81ceec6af75a0	50,072,715	protein_small_molecule	Ki	522	nM	eq	522	null	null	nM	0.000001	6.282329	eq	null	null	null	null	null	null	null	experimental
bn:measurement:6a5cdb22c3fe9a50731924609a8589ab5f703ba056be450dba0b8f65697ce47b	50,073,521	protein_small_molecule	Ki	89	nM	eq	89	null	null	nM	0	7.05061	eq	null	null	null	null	null	null	null	experimental
bn:measurement:0ccd33bf8183ff6cb9b7ee31ba29b9a0147b579003f5d96726ca504bb3762610	50,074,072	protein_small_molecule	IC50	<2	nM	lt	2	null	null	nM	0	8.69897	gt	null	null	upper_censored	2	8.69897	null	null	experimental
bn:measurement:6a0bf8ae4a37eec989910d3637c6a1824e55bce83e499dcdb0e85b3383a98119	50,074,194	protein_small_molecule	IC50	>1000	nM	gt	1,000	null	null	nM	0.000001	6	lt	null	null	lower_censored	1,000	6	null	null	experimental
bn:measurement:b6f8aaa70e6028e334e797360ae38a229bfa3e1ed1ffa7537a070d69c1301a14	50,075,202	protein_small_molecule	IC50	5	nM	eq	5	null	null	nM	0	8.30103	eq	null	null	null	null	null	null	null	experimental
bn:measurement:e5d6e92aa46068be419a2f9727afe42e033dfbe9544393a7367911cb918be447	50,077,932	protein_small_molecule	IC50	100	nM	eq	100	null	null	nM	0	7	eq	null	null	null	null	null	null	null	experimental
bn:measurement:82cbdaf7a59ed8d7d126f09e7c6a5cc8a327056d1ddfb96671e0b3ecab44c9bf	50,078,168	protein_small_molecule	IC50	389	nM	eq	389	null	null	nM	0	6.41005	eq	null	null	null	null	null	null	null	experimental
bn:measurement:77f7131edf3c373b7fb03d76fe5d816a86c94331dc46afae1062759ed6eba8fe	50,079,650	protein_small_molecule	EC50	35	nM	eq	35	null	null	nM	0	7.455932	eq	null	null	null	null	null	null	null	experimental
bn:measurement:b1da224b6032bee073d0aa3958c7b0b51cac5e430f69eb769f77a8e673f07960	50,083,742	protein_small_molecule	IC50	50000	nM	eq	50,000	null	null	nM	0.00005	4.30103	eq	null	null	null	null	null	null	null	experimental
bn:measurement:abdaa32a730bdcda545d2b164b60dec0a6a64d9f8529e9185715a596801e50c2	50,083,765	protein_small_molecule	Ki	98	nM	eq	98	null	null	nM	0	7.008774	eq	null	null	null	null	null	null	null	experimental
bn:measurement:4dc17edb73d9e38aca2f641a266d892960e5636196288a9354daa73dc503fb86	50,085,229	protein_small_molecule	Ki	187	nM	eq	187	null	null	nM	0	6.728158	eq	null	null	null	null	null	null	null	experimental
bn:measurement:8a4c2f5cbb95c05697cafaf3d0d936c0826e1e4183ca64cbc30bac38e01e376f	50,085,257	protein_small_molecule	EC50	>10000	nM	gt	10,000	null	null	nM	0.00001	5	lt	null	null	lower_censored	10,000	5	null	null	experimental
bn:measurement:41c5227e000c4d2b4ef1984f980b120ed49c75fe7cce2326206dfce89e1c9e95	50,086,724	protein_small_molecule	IC50	>100000	nM	gt	100,000	null	null	nM	0.0001	4	lt	null	null	lower_censored	100,000	4	null	null	experimental
bn:measurement:892e14aa8b509abf9ce6d97d0421fdda702041e94a52f2282cdd5902a701c210	50,089,407	protein_small_molecule	Ki	1.7	nM	eq	1.7	null	null	nM	0	8.769551	eq	null	null	null	null	null	null	null	experimental
bn:measurement:6c16a1a337b6cdd11985490ceaa15ca140f3d61ab27cca17c687121669dca184	50,089,698	protein_small_molecule	IC50	190000	nM	eq	190,000	null	null	nM	0.00019	3.721246	eq	null	null	null	null	null	null	null	experimental
bn:measurement:1af7767d8ae5954867535259a45b6b57dfd9c932524598043a6e5411db812773	50,097,239	protein_small_molecule	IC50	12	nM	eq	12	null	null	nM	0	7.920819	eq	null	null	null	null	null	null	null	experimental
bn:measurement:dd39a2d3da6c1e909a53b385dacf30d9906ff9d0b7e30a9001279543561f367d	50,098,206	protein_small_molecule	IC50	7010	nM	eq	7,010	null	null	nM	0.000007	5.154282	eq	null	null	null	null	null	null	null	experimental
bn:measurement:d103dc29b1d3147ef86f2dcc1e4befe88bde3f92bfde7f1f9acb29660bd0b007	50,104,709	protein_small_molecule	IC50	>10000	nM	gt	10,000	null	null	nM	0.00001	5	lt	null	null	lower_censored	10,000	5	null	null	experimental
bn:measurement:e89a6f28d5d4da661bec9e9ca290d0b790ff287e3e9d69d30d59d6d1b0cac939	50,105,237	protein_small_molecule	Ki	20	nM	eq	20	null	null	nM	0	7.69897	eq	null	null	null	null	null	null	null	experimental
bn:measurement:c4a3e48e6a2bd4f43f1fc13c9b6a193d1d35cb2b0edbd997080642c4b79db42c	50,106,244	protein_small_molecule	Ki	0.43	nM	eq	0.43	null	null	nM	0	9.366532	eq	null	null	null	null	null	null	null	experimental
bn:measurement:5bcd0c847b8d44f51638a07a7ed27934aa371196402f53278fb3125d6af7c1b0	50,106,828	protein_small_molecule	IC50	3100	nM	eq	3,100	null	null	nM	0.000003	5.508638	eq	null	null	null	null	null	null	null	experimental
bn:measurement:3dc9d44526758f6f58ec8aa3664091bc21fd8838ccb7d11599bb725e31a217cd	50,107,376	protein_small_molecule	IC50	2800	nM	eq	2,800	null	null	nM	0.000003	5.552842	eq	null	null	null	null	null	null	null	experimental
bn:measurement:b51c230912cf4ecc0837d9c8541520d3a4ed24bfea26b079f660110802a030f5	50,108,013	protein_small_molecule	IC50	83	nM	eq	83	null	null	nM	0	7.080922	eq	null	null	null	null	null	null	null	experimental
bn:measurement:d50dabfc365013eb3b065b1b01652feef56d6ddac9ed59f7c8c7206c8fb09f58	50,108,164	protein_small_molecule	IC50	930.0	nM	eq	930	null	null	nM	0.000001	6.031517	eq	null	null	null	null	null	null	null	experimental
bn:measurement:626edf24c28b13fcadac2ac02b445fa771ba361dd8890836c454e736d81a3387	50,108,814	protein_small_molecule	Ki	2400	nM	eq	2,400	null	null	nM	0.000002	5.619789	eq	null	null	null	null	null	null	null	experimental
bn:measurement:0554fb3997fe4c1ff96ef04f5dd244ce54d4b6a4ebe334a1ed162149584709ed	50,109,601	protein_small_molecule	IC50	>10000	nM	gt	10,000	null	null	nM	0.00001	5	lt	null	null	lower_censored	10,000	5	null	null	experimental
bn:measurement:a78c28120958cf8a3e8b09fda0699776117e6ee91be50edbef584db395e3f224	50,109,732	protein_small_molecule	IC50	50	nM	eq	50	null	null	nM	0	7.30103	eq	null	null	null	null	null	null	null	experimental
bn:measurement:7f435b5f16712d95e16d65a94238d29d83529d94f277c568cb90f3637ead191e	50,112,734	protein_small_molecule	Ki	1210	nM	eq	1,210	null	null	nM	0.000001	5.917215	eq	null	null	null	null	null	null	null	experimental
bn:measurement:dd6fdb06991053cce87e17ecfcb552c972934352a101afc88421d6c890a9722c	50,112,754	protein_small_molecule	Ki	3.2	nM	eq	3.2	null	null	nM	0	8.49485	eq	null	null	null	null	null	null	null	experimental
bn:measurement:60bdcb97d3bf1750b541cb3232f0910c07931221e295264ac542182cce720e8f	50,113,336	protein_small_molecule	IC50	50	nM	eq	50	null	null	nM	0	7.30103	eq	null	null	null	null	null	null	null	experimental
bn:measurement:5933306fdc68f76e73a4afed3d98dd91a410634f3c9ed80ce687176ce2639935	50,114,388	protein_small_molecule	IC50	30000	nM	eq	30,000	null	null	nM	0.00003	4.522879	eq	null	null	null	null	null	null	null	experimental
bn:measurement:e59a8ed919c125c7bd81a4a5659dfecdd1947290bcc4ff9035a89ebe795325b1	50,120,215	protein_small_molecule	IC50	>20000	nM	gt	20,000	null	null	nM	0.00002	4.69897	lt	null	null	lower_censored	20,000	4.69897	null	null	experimental
bn:measurement:d7fc90b235197d77e872cce80d0d9c57d240b7c70af5d57f714d488a8bbf5197	50,120,299	protein_small_molecule	Ki	<1000	nM	lt	1,000	null	null	nM	0.000001	6	gt	null	null	upper_censored	1,000	6	null	null	experimental
bn:measurement:825984b29a0d2dc377205d66bce1737e54ce5b53b39e1f5cd176b52f3fa39d56	50,124,951	protein_small_molecule	IC50	21	nM	eq	21	null	null	nM	0	7.677781	eq	null	null	null	null	null	null	null	experimental
bn:measurement:5d29808c115cc14e3b0370112ed62eac19ee2f792c89bf196667ba90284fdf9a	50,126,952	protein_small_molecule	IC50	180	nM	eq	180	null	null	nM	0	6.744727	eq	null	null	null	null	null	null	null	experimental
bn:measurement:ae0151b52def1ac7e8002cd1a0e1289497b55d41d8c6c53b696854433d6a4e4c	50,128,237	protein_small_molecule	Ki	140	nM	eq	140	null	null	nM	0	6.853872	eq	null	null	null	null	null	null	null	experimental
bn:measurement:11605075e45542e3ab0a86c4ab0811183d91189678def09a5d9c5fc69363db1d	50,129,713	protein_small_molecule	EC50	238	nM	eq	238	null	null	nM	0	6.623423	eq	null	null	null	null	null	null	null	experimental
bn:measurement:40209ba0b37e7abcc766e592bd1499edcb5b19ed919817e768e9a38cfb3d67f6	50,130,867	protein_small_molecule	Kd	7	nM	eq	7	null	null	nM	0	8.154902	eq	null	null	null	null	null	null	null	experimental
bn:measurement:397be0c529ffef5c9749c9b9c8e669448998a86190c91e69ca6bdcf95eb8ae49	50,131,610	protein_small_molecule	IC50	>25000	nM	gt	25,000	null	null	nM	0.000025	4.60206	lt	null	null	lower_censored	25,000	4.60206	null	null	experimental
bn:measurement:caea6cb6939938c4bebf1ff79a7911dd65878782b75d440940177fd370b7ab89	50,133,163	protein_small_molecule	IC50	97000	nM	eq	97,000	null	null	nM	0.000097	4.013228	eq	null	null	null	null	null	null	null	experimental
bn:measurement:dd3c280322cb81777ef3ffa150e7a02717d49c6072be1a688c17ed1cf97c2922	50,136,081	protein_small_molecule	IC50	410	nM	eq	410	null	null	nM	0	6.387216	eq	null	null	null	null	null	null	null	experimental
bn:measurement:adf152c8ef47a76909907499be9ac48a0ee600fdf2301869816cdc3412fabbbd	50,138,442	protein_small_molecule	IC50	22	nM	eq	22	null	null	nM	0	7.657577	eq	null	null	null	null	null	null	null	experimental
bn:measurement:671a4c0d28aafab639f53370888cf4a356252dc6355877b9167a3cb6de40410b	50,139,970	protein_small_molecule	IC50	3210	nM	eq	3,210	null	null	nM	0.000003	5.493495	eq	null	null	null	null	null	null	null	experimental
bn:measurement:db282dd8a02f17c7290d8631d4f034f0d187463653312d7dcbcb9e5fc9e5edf4	50,141,079	protein_small_molecule	IC50	>100000	nM	gt	100,000	null	null	nM	0.0001	4	lt	null	null	lower_censored	100,000	4	null	null	experimental
bn:measurement:91229b382d47ed2481ed3b382729f89233940216f97c08ad0e11792304b7ee35	50,141,794	protein_small_molecule	Ki	25000	nM	eq	25,000	null	null	nM	0.000025	4.60206	eq	null	null	null	null	null	null	null	experimental
bn:measurement:397ec7d47ad1e43e489d2dee1009a10e3f7aad8e51550d0edf619219cae7c6c4	50,142,033	protein_small_molecule	Ki	35	nM	eq	35	null	null	nM	0	7.455932	eq	null	null	null	null	null	null	null	experimental
bn:measurement:39a8f9f9cb91808289a4cc9a328dee6a430a0f5bc9df44c55a1d4155230d88b3	50,142,726	protein_small_molecule	Ki	2800	nM	eq	2,800	null	null	nM	0.000003	5.552842	eq	null	null	null	null	null	null	null	experimental
bn:measurement:145d41987d8ef552e0d84ea92b6fa9bd3009f7a276f4d5a990b1fc89ea1ba1ff	50,143,482	protein_small_molecule	IC50	4	nM	eq	4	null	null	nM	0	8.39794	eq	null	null	null	null	null	null	null	experimental
bn:measurement:588856d213a23ec3915fc11d58550b92ff73e842173548cdf2a3f815bbed8272	50,145,151	protein_small_molecule	IC50	100	nM	eq	100	null	null	nM	0	7	eq	null	null	null	null	null	null	null	experimental
bn:measurement:ea3086fdfbdb85c47635a21c3afd8ce3771456ab6cb52692de68b3e615ca2499	50,145,181	protein_small_molecule	Ki	607	nM	eq	607	null	null	nM	0.000001	6.216811	eq	null	null	null	null	null	null	null	experimental
bn:measurement:5fbb6b18b66eeeea35a0cd3fee6763adab471d3067d09647fcb8fa0ef281f068	50,148,912	protein_small_molecule	Ki	120	nM	eq	120	null	null	nM	0	6.920819	eq	null	null	null	null	null	null	null	experimental
bn:measurement:eb80b76e0ddc9d1a56235c6ca08fb6b9b33fb93c9ad52dd90a148260e8a3515b	50,149,583	protein_small_molecule	IC50	9	nM	eq	9	null	null	nM	0	8.045757	eq	null	null	null	null	null	null	null	experimental
bn:measurement:243ed6e40da1c8ffb78cf6c1289a35aa32a5a53b40fcc15ab01d4b9db8fd0135	50,150,321	protein_small_molecule	IC50	7100	nM	eq	7,100	null	null	nM	0.000007	5.148742	eq	null	null	null	null	null	null	null	experimental
bn:measurement:0eb3351fd46d29e035deca2814a7af003780abda90565642a6a27c649fe834e5	50,150,534	protein_small_molecule	Ki	8190.0	nM	eq	8,190	null	null	nM	0.000008	5.086716	eq	null	null	null	null	null	null	null	experimental
bn:measurement:be2f7c941be2aad14d3ae516ee4b2f32c8284db4b2942a1c6d714769cbb48ec3	50,150,641	protein_small_molecule	IC50	71	nM	eq	71	null	null	nM	0	7.148742	eq	null	null	null	null	null	null	null	experimental
bn:measurement:2eac150f80276c2f827d5f595ac54a9fadd5e440f5e7eb2a432914ae084a1617	50,150,968	protein_small_molecule	IC50	4.9	nM	eq	4.9	null	null	nM	0	8.309804	eq	null	null	null	null	null	null	null	experimental
bn:measurement:cfa45ef61a9d5d9b55d60b1477c73ccc54af1f5380986aea5c8c64c5ea046cb1	50,153,585	protein_small_molecule	IC50	>2320000	nM	gt	2,320,000	null	null	nM	0.00232	2.634512	lt	null	null	lower_censored	2,320,000	2.634512	null	null	experimental
bn:measurement:f0ebc36fdbc48a36c9da093fde803864b54c2c8094fe3d4da55b787da478c4fc	50,155,629	protein_small_molecule	IC50	>10000	nM	gt	10,000	null	null	nM	0.00001	5	lt	null	null	lower_censored	10,000	5	null	null	experimental

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BindingDB + ChEMBL Binding Affinity Dataset: Ki, Kd, IC50, EC50 Measurements (Normalized)

Release name: BindingDB ChEMBL-Sourced Slice — Normalized Dataset

Normalized binding-affinity measurements for the ChEMBL-derived portion of BindingDB (BindingDB's re-exported ChEMBL records). This repo holds a free toy sample of 1,000 measurements in one CSV file.

Free toy sample

This public repo is a deliberately tiny, CSV-only toy sample: 1,000 measurements in one table (no linked tables). It is meant for looking at the schema and running a pipeline once (a toy training run), not for training a real model. The full ChEMBL-sourced slice (1,576,007 measurements) is not in this repo; it is kept in the private repo williamTLmiller/bindingdb-chembl-binding-affinity-full (contact energea@energeatech.com). Because it derives from CC BY-SA 3.0 data, any copy of it that is shared stays under CC BY-SA 3.0, the same license as this sample, and the underlying records are also freely available from BindingDB and ChEMBL.

Measurements were picked by a fixed hash of id: the first 5 (in hash order) of every endpoint and qualifier combination (so each of the 12 combinations appears), then the rest in hash order. The sample is stable between releases, and its endpoint and qualifier mix differs slightly from the full slice.

License and attribution

The underlying measurement data derives from BindingDB's ChEMBL-sourced slice and is redistributed here under CC BY-SA 3.0, following BindingDB's license terms for this portion of its data:

BindingDB: https://www.bindingdb.org — The BindingDB project, University of California, San Diego / Skaggs School of Pharmacy.
ChEMBL: https://www.ebi.ac.uk/chembl/ — EMBL-EBI. The original bioactivity data originate in ChEMBL (itself CC BY-SA 3.0).

If you use this dataset, please cite BindingDB and ChEMBL per their respective citation requirements, and distribute derivatives under CC BY-SA 3.0. The full CC BY-SA 3.0 legal code is in LICENSE; NOTICE states the credits and what williamTLmiller added.

file	rows	what it holds
`bindingnorm-bindingdb-202511-chembl_ccbysa/measurements.csv`	1,000	One row per binding measurement: endpoint, value as reported, value in nM and mol/L, the -log10 affinity, qualifier and censoring fields.

endpoint	measurements
`IC50`	610
`Ki`	246
`EC50`	105
`Kd`	39

relation	censor_kind	measurements	meaning
`eq`	(empty)	787	exact value
`gt`	`lower_censored`	183	reported as `>` a bound: the true value is above `censor_bound`
`lt`	`upper_censored`	30	reported as `<` a bound: the true value is below `censor_bound`

Columns

id: stable measurement id.
source_key: the BindingDB Reactant_set_id of the source row; use it to look up the ligand, target, assay and citation in BindingDB (this sample spans 50,001,636 to 51,572,151).
complex_kind: protein_small_molecule for every row; evidence_kind: experimental for every row.
endpoint: Ki, Kd, IC50 or EC50.
raw_value, raw_unit: the value as BindingDB reports it (with any > or < prefix), in nM.
relation: eq, gt or lt, from that prefix. value, unit: the number in nM.
molar_value: the value in mol/L.
p_value: the -log10 affinity on the molar scale (pKi, pKd, pIC50 or pEC50), not a statistical p-value; p_relation is the qualifier on that scale (it flips, since a larger nM value is a smaller p_value).
censor_kind, censor_bound, p_censor_bound: for qualified values, the kind of bound and the bound in nM and on the p_value scale.
lower, upper, p_lower, p_upper (range bounds) and reported_p_value, reported_p_discrepancy (a source-reported -log10 value and any disagreement with the computed one) are empty in this slice.

In this sample p_value runs from −0.33 to 12.00 (median 6.16). One row carries BindingDB's placeholder value 2147483647 nM (p_value −0.33); it is kept as reported, so filter it before any modelling.

Full slice

The full ChEMBL-sourced slice (BindingDB release 2025-11) has 1,576,007 measurements: IC50 952,432, Ki 400,454, EC50 140,119 and Kd 83,002; 1,310,680 exact, 251,508 > and 13,819 <. In the full slice 4 rows carry the placeholder value 2147483647 nM, and 141 more carry even larger values (for example 3311311214826 nM and 99999999999999 nM); filter both before modelling. The full slice is not part of this repo and stays under CC BY-SA 3.0 (see above); for access, contact energea@energeatech.com.

Scope note

This package is BindingDB's representation of ChEMBL-derived measurements — not a native ChEMBL database dump. Assay context is limited to what BindingDB re-exports; richer assay entities live in native ChEMBL releases.

Quality checks

Run on the packaged file before upload: unique id, molar_value equals the nM value times 1e-9, p_value equals -log10(molar_value), censor_kind is set exactly for > and < values, CSV re-parse.

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