Compile Data Set for Download or QSAR

Found 16834 hits with Last Name = 'ye' and Initial = 'j'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
cAMP-specific 3',5'-cyclic phosphodiesterase 4C (Rattus norvegicus)	BDBM14754 (1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoq...) Show SMILES COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC Show InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.00000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat lung cAMP-phosphodiesterase				J Med Chem 23: 1188-98 (1980) Article DOI: 10.1021/jm00185a008 BindingDB Entry DOI: 10.7270/Q22B917N
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C (Rattus norvegicus)	BDBM50221806 (CHEMBL18267) Show SMILES Clc1ccc(CN2C3=NCCN3C(=O)c3[nH]cnc23)cc1 Show InChI InChI=1S/C14H12ClN5O/c15-10-3-1-9(2-4-10)7-20-12-11(17-8-18-12)13(21)19-6-5-16-14(19)20/h1-4,8H,5-7H2,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat lung cAMP-phosphodiesterase				J Med Chem 23: 1188-98 (1980) Article DOI: 10.1021/jm00185a008 BindingDB Entry DOI: 10.7270/Q22B917N
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50480930 (CHEMBL584130 | KNI-814) Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.00240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay				J Med Chem 52: 7604-17 (2009) BindingDB Entry DOI: 10.7270/Q2FR00F2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50366764 (CHEMBL1790045 | MCL-117) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC#C)c2c1 Show InChI InChI=1S/C19H23NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h1,6-7,13,16,18,21H,3-5,8-12H2/t16-,18+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 49: 256-62 (2006) Article DOI: 10.1021/jm050577x BindingDB Entry DOI: 10.7270/Q2HQ40QF
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50366764 (CHEMBL1790045 | MCL-117) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC#C)c2c1 Show InChI InChI=1S/C19H23NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h1,6-7,13,16,18,21H,3-5,8-12H2/t16-,18+,19+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells				J Med Chem 49: 256-62 (2006) Article DOI: 10.1021/jm050577x BindingDB Entry DOI: 10.7270/Q2HQ40QF
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50366764 (CHEMBL1790045 | MCL-117) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC#C)c2c1 Show InChI InChI=1S/C19H23NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h1,6-7,13,16,18,21H,3-5,8-12H2/t16-,18+,19+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593				Bioorg Med Chem Lett 11: 2735-40 (2001) Article DOI: 10.1016/s0960-894x(01)00543-1 BindingDB Entry DOI: 10.7270/Q25T3M01
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50366764 (CHEMBL1790045 | MCL-117) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC#C)c2c1 Show InChI InChI=1S/C19H23NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h1,6-7,13,16,18,21H,3-5,8-12H2/t16-,18+,19+/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand				Bioorg Med Chem Lett 11: 2735-40 (2001) Article DOI: 10.1016/s0960-894x(01)00543-1 BindingDB Entry DOI: 10.7270/Q25T3M01
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50451302 (CHEMBL2115245) Show SMILES Oc1ccc2c(C[C@@H]3[C@@H]4CCCC[C@]24CCN3C\C=C\I)c1 Show InChI InChI=1S/C19H24INO/c20-9-3-10-21-11-8-19-7-2-1-4-17(19)18(21)13-14-12-15(22)5-6-16(14)19/h3,5-6,9,12,17-18,22H,1-2,4,7-8,10-11,13H2/b9-3+/t17-,18+,19-/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand				Bioorg Med Chem Lett 11: 2735-40 (2001) Article DOI: 10.1016/s0960-894x(01)00543-1 BindingDB Entry DOI: 10.7270/Q25T3M01
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM177 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50180190 ((1R,9R)-17-[(2S)-oxolan-2-ylmethyl]-17-azatetracyc...) Show SMILES Oc1ccc2C[C@@H]3C4CCCC[C@]4(CCN3C[C@@H]3CCCO3)c2c1 Show InChI InChI=1S/C21H29NO2/c23-16-7-6-15-12-20-18-5-1-2-8-21(18,19(15)13-16)9-10-22(20)14-17-4-3-11-24-17/h6-7,13,17-18,20,23H,1-5,8-12,14H2/t17-,18?,20+,21+/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane				J Med Chem 43: 114-22 (2000) Article DOI: 10.1021/jm9903343 BindingDB Entry DOI: 10.7270/Q20V8DGH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50180190 ((1R,9R)-17-[(2S)-oxolan-2-ylmethyl]-17-azatetracyc...) Show SMILES Oc1ccc2C[C@@H]3C4CCCC[C@]4(CCN3C[C@@H]3CCCO3)c2c1 Show InChI InChI=1S/C21H29NO2/c23-16-7-6-15-12-20-18-5-1-2-8-21(18,19(15)13-16)9-10-22(20)14-17-4-3-11-24-17/h6-7,13,17-18,20,23H,1-5,8-12,14H2/t17-,18?,20+,21+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells				J Med Chem 49: 256-62 (2006) Article DOI: 10.1021/jm050577x BindingDB Entry DOI: 10.7270/Q2HQ40QF
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM162 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Homo sapiens (Human))	BDBM50049757 (()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...) Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by PDSP Ki Database									Mol Pharmacol 64: 1283-94 (2003) Article DOI: 10.1124/mol.64.6.1283 BindingDB Entry DOI: 10.7270/Q2GF0S2V
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM160 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	-64.4	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM178 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1 Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	-63.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM161 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	-63.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM10173 (lysine sulfonamide analogue 34 | pyridin-4-ylmethy...) Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-18-16-32(39)17-19-34)33(26-44)15-9-10-22-41-37(45)36(42-38(46)49-27-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,44H,9-10,15,22,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Ambrilia Biopharma Inc					Assay Description HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...				Bioorg Med Chem Lett 16: 3459-62 (2006) Article DOI: 10.1016/j.bmcl.2006.04.011 BindingDB Entry DOI: 10.7270/Q2RB72T4
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM155 (CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0200	-63.5	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50260646 (CHEMBL4096251) Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](Cc3ccc(F)c(CCC(=O)Nc2c1)n3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human F11a using peptide substrate by spectrophotometry				Bioorg Med Chem Lett 27: 4056-4060 (2017) BindingDB Entry DOI: 10.7270/Q2TB19B3
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM164 ((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...) Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	-63.2	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50303629 (17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphina...) Show SMILES COc1ccc(Nc2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4CC4CC4)c3c2)cc1 Show InChI InChI=1S/C27H34N2O/c1-30-23-11-9-21(10-12-23)28-22-8-7-20-16-26-24-4-2-3-13-27(24,25(20)17-22)14-15-29(26)18-19-5-6-19/h7-12,17,19,24,26,28H,2-6,13-16,18H2,1H3/t24-,26+,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells				J Med Chem 53: 402-18 (2010) Article DOI: 10.1021/jm9013482 BindingDB Entry DOI: 10.7270/Q2668D84
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM182 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0270	-62.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50230326 (CHEMBL4060950) Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C28H25Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h2-3,7-15,20H,4-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b3-2+,12-7+/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 3833-3839 (2017) BindingDB Entry DOI: 10.7270/Q2GT5QPS
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM154 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.0300	-62.5	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand				J Med Chem 46: 5162-70 (2003) Article DOI: 10.1021/jm030139v BindingDB Entry DOI: 10.7270/Q2GX4C9C
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50303629 (17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphina...) Show SMILES COc1ccc(Nc2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4CC4CC4)c3c2)cc1 Show InChI InChI=1S/C27H34N2O/c1-30-23-11-9-21(10-12-23)28-22-8-7-20-16-26-24-4-2-3-13-27(24,25(20)17-22)14-15-29(26)18-19-5-6-19/h7-12,17,19,24,26,28H,2-6,13-16,18H2,1H3/t24-,26+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 53: 402-18 (2010) Article DOI: 10.1021/jm9013482 BindingDB Entry DOI: 10.7270/Q2668D84
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50230326 (CHEMBL4060950) Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C28H25Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h2-3,7-15,20H,4-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b3-2+,12-7+/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method				J Med Chem 60: 1060-1075 (2017) Article DOI: 10.1021/acs.jmedchem.6b01460 BindingDB Entry DOI: 10.7270/Q25D8V31
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.				J Med Chem 47: 165-74 (2003) Article DOI: 10.1021/jm0304156 BindingDB Entry DOI: 10.7270/Q2KD1XB2
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50288366 (CHEMBL300891 | KNI-764) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.0310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay				J Med Chem 52: 7604-17 (2009) BindingDB Entry DOI: 10.7270/Q2FR00F2
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM179 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES CCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CC)N=O)C2=O)c1 Show InChI InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,33-38,44-45H,3-4,23-26H2,1-2H3/t33?,34?,35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0310	-62.4	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM180 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES CCCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CCC)N=O)C2=O)c1 Show InChI InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,35-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35?,36?,37-,38-,39+,40+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0310	-62.4	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane				Bioorg Med Chem Lett 17: 1508-11 (2007) Article DOI: 10.1016/j.bmcl.2007.01.013 BindingDB Entry DOI: 10.7270/Q2WS8V2W
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50105483 ((-)-cyclorphan | 17-cyclopropylmethyl-(1R,9R)-17-a...) Show SMILES Oc1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17?,19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Agonistic activity against kappa opioid receptor in Chinese hamster ovary membranes				J Med Chem 47: 1886-8 (2004) Article DOI: 10.1021/jm049978n BindingDB Entry DOI: 10.7270/Q2N58N4X
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 53: 402-18 (2010) Article DOI: 10.1021/jm9013482 BindingDB Entry DOI: 10.7270/Q2668D84
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 54: 1903-13 (2011) Article DOI: 10.1021/jm101542c BindingDB Entry DOI: 10.7270/Q2028SJ1
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50105483 ((-)-cyclorphan | 17-cyclopropylmethyl-(1R,9R)-17-a...) Show SMILES Oc1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17?,19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 49: 256-62 (2006) Article DOI: 10.1021/jm050577x BindingDB Entry DOI: 10.7270/Q2HQ40QF
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane				Bioorg Med Chem 15: 4106-12 (2007) Article DOI: 10.1016/j.bmc.2007.03.076 BindingDB Entry DOI: 10.7270/Q2D50MN1
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50135800 ((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...) Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 55: 3878-90 (2012) Article DOI: 10.1021/jm3001086 BindingDB Entry DOI: 10.7270/Q28053P6
					More data for this Ligand-Target Pair
Dopamine receptor (Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)	BDBM50368145 (CHEMBL1788212) Show SMILES Oc1cccc2C[C@H]3N(CC=C)CCc4cccc(c34)-c12 Show InChI InChI=1S/C19H19NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h2-8,16,21H,1,9-12H2/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Compound was evaluated for its ability to inhibit Striatal Dopamine Receptor in rat brain through radioreceptor assay carried out with agonist ligand...				J Med Chem 34: 24-8 (1991) Article DOI: 10.1021/jm00105a005 BindingDB Entry DOI: 10.7270/Q24Q7VKQ
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM175 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0370	-61.9	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50451302 (CHEMBL2115245) Show SMILES Oc1ccc2c(C[C@@H]3[C@@H]4CCCC[C@]24CCN3C\C=C\I)c1 Show InChI InChI=1S/C19H24INO/c20-9-3-10-21-11-8-19-7-2-1-4-17(19)18(21)13-14-12-15(22)5-6-16(14)19/h3,5-6,9,12,17-18,22H,1-2,4,7-8,10-11,13H2/b9-3+/t17-,18+,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593				Bioorg Med Chem Lett 11: 2735-40 (2001) Article DOI: 10.1016/s0960-894x(01)00543-1 BindingDB Entry DOI: 10.7270/Q25T3M01
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0390	-61.8	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50096792 (CHEMBL3580759) Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1 Show InChI InChI=1S/C30H26Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22,43H,8-11,14H2,1H3,(H,35,44)/b7-3+,28-18-/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry				ACS Med Chem Lett 6: 590-5 (2015) Article DOI: 10.1021/acsmedchemlett.5b00066 BindingDB Entry DOI: 10.7270/Q2B27X24
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene B4 receptor (Homo sapiens (Human))	BDBM50029464 (5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...) Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1 Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)	Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membranes expressing LTB4 receptor				J Med Chem 36: 3982-4 (1994) Article DOI: 10.1021/jm00076a030 BindingDB Entry DOI: 10.7270/Q2H1313H
					More data for this Ligand-Target Pair
Leukotriene B4 receptor (Homo sapiens (Human))	BDBM50029464 (5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...) Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1 Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)	Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes				Bioorg Med Chem Lett 4: 2077-2082 (1994) Article DOI: 10.1016/S0960-894X(01)80105-0 BindingDB Entry DOI: 10.7270/Q27D2V2X
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM159 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0430	-61.6	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM168 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0450	-61.4	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Pharmaceuticals Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50204451 (CHEMBL397035 | MCL-429) Show SMILES O=C(Nc1ccccc1)Oc1ccc2CC3C4CCCCC4(CCN3CC3CC3)c2c1 Show InChI InChI=1S/C27H32N2O2/c30-26(28-21-6-2-1-3-7-21)31-22-12-11-20-16-25-23-8-4-5-13-27(23,24(20)17-22)14-15-29(25)18-19-9-10-19/h1-3,6-7,11-12,17,19,23,25H,4-5,8-10,13-16,18H2,(H,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane				Bioorg Med Chem Lett 17: 1508-11 (2007) Article DOI: 10.1016/j.bmcl.2007.01.013 BindingDB Entry DOI: 10.7270/Q2WS8V2W
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50303630 (17-(Cyclopropylmethyl)-N-phenylmorphinan-3-amine |...) Show SMILES C(C1CC1)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2ccccc2)cc31 Show InChI InChI=1S/C26H32N2/c1-2-6-21(7-3-1)27-22-12-11-20-16-25-23-8-4-5-13-26(23,24(20)17-22)14-15-28(25)18-19-9-10-19/h1-3,6-7,11-12,17,19,23,25,27H,4-5,8-10,13-16,18H2/t23-,25+,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 53: 402-18 (2010) Article DOI: 10.1021/jm9013482 BindingDB Entry DOI: 10.7270/Q2668D84
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50272298 ((-)-N-cyclobutylmethylmorphinan-3-yl-14-ol phenoxy...) Show SMILES O[C@@]12CCCC[C@@]11CCN(CC3CCC3)[C@@H]2Cc2ccc(OC(=O)COc3ccccc3)cc12 Show InChI InChI=1S/C29H35NO4/c31-27(20-33-23-9-2-1-3-10-23)34-24-12-11-22-17-26-29(32)14-5-4-13-28(29,25(22)18-24)15-16-30(26)19-21-7-6-8-21/h1-3,9-12,18,21,26,32H,4-8,13-17,19-20H2/t26-,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane				Bioorg Med Chem Lett 18: 4474-6 (2008) Article DOI: 10.1016/j.bmcl.2008.07.054 BindingDB Entry DOI: 10.7270/Q2K07423
					More data for this Ligand-Target Pair

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