Compile Data Set for Download or QSAR

Found 13609 hits with Last Name = 'chen' and Initial = 's'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498523 (CHEMBL3605643) Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12 Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid PDB UniChem	PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498524 (CHEMBL3605638) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](N=[N+]=[N-])[C@@H]12 Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.00390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM13925 ((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1	PDB MMDB B.MOAD GoogleScholar	CHEBI MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00450	-64.8	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 49: 5252-61 (2006) Article DOI: 10.1021/jm060561m BindingDB Entry DOI: 10.7270/Q23R0R41
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498534 (CHEMBL3605635) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(C)C)[C@@H]12 Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.00630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498528 (CHEMBL3605644) Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@H]12 Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid PDB UniChem	PubMed	0.00990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498531 (CHEMBL3605642) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@@H]([C@@H]12)N(C)C(=O)OC(C)(C)C Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498526 (CHEMBL3605636) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@@H]([C@@H]12)N(C)C Show InChI InChI=1S/C30H43N3O8S/c1-20(2)16-33(42(36,37)23-13-11-22(38-5)12-14-23)17-26(34)24(15-21-9-7-6-8-10-21)31-30(35)41-27-19-40-29-28(27)25(18-39-29)32(3)4/h6-14,20,24-29,34H,15-19H2,1-5H3,(H,31,35)/t24-,25-,26+,27-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498530 (CHEMBL3605637) Show SMILES CCN(CC)[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12 Show InChI InChI=1S/C32H47N3O8S/c1-6-34(7-2)27-20-41-31-30(27)29(21-42-31)43-32(37)33-26(17-23-11-9-8-10-12-23)28(36)19-35(18-22(3)4)44(38,39)25-15-13-24(40-5)14-16-25/h8-16,22,26-31,36H,6-7,17-21H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30-,31+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB MMDB B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0140	-62.0	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 49: 5252-61 (2006) Article DOI: 10.1021/jm060561m BindingDB Entry DOI: 10.7270/Q23R0R41
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498527 (CHEMBL3605640) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(=O)OC(C)(C)C)[C@@H]12 Show InChI InChI=1S/C33H47N3O10S/c1-21(2)17-36(47(40,41)24-14-12-23(42-6)13-15-24)18-27(37)25(16-22-10-8-7-9-11-22)34-31(38)45-28-20-44-30-29(28)26(19-43-30)35-32(39)46-33(3,4)5/h7-15,21,25-30,37H,16-20H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498532 (CHEMBL3605641) Show SMILES COC(=O)N[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12 Show InChI InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(37,38)22-12-10-21(39-3)11-13-22)16-25(34)23(14-20-8-6-5-7-9-20)31-30(36)43-26-18-42-28-27(26)24(17-41-28)32-29(35)40-4/h5-13,19,23-28,34H,14-18H2,1-4H3,(H,31,36)(H,32,35)/t23-,24-,25+,26-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498533 (CHEMBL3605646) Show SMILES CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12 Show InChI InChI=1S/C30H43N3O8S/c1-5-31-25-18-39-29-28(25)27(19-40-29)41-30(35)32-24(15-21-9-7-6-8-10-21)26(34)17-33(16-20(2)3)42(36,37)23-13-11-22(38-4)12-14-23/h6-14,20,24-29,31,34H,5,15-19H2,1-4H3,(H,32,35)/t24-,25-,26+,27-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
HIV-1 Protease Mutant (L90M) (Human immunodeficiency virus type 1)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB MMDB B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University					Assay Description The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...				J Med Chem 49: 1379-87 (2006) Article DOI: 10.1021/jm050943c BindingDB Entry DOI: 10.7270/Q20C4T0V
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM31822 (oxazolidinone, 31) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C[C@H]1COC(=O)N1 Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22-,23-,24+,25-,26+/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	0.0350	-59.7	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498529 (CHEMBL3605645) Show SMILES CCN([C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12)C(=O)OC(C)(C)C Show InChI InChI=1S/C35H51N3O10S/c1-8-38(34(41)48-35(4,5)6)28-21-45-32-31(28)30(22-46-32)47-33(40)36-27(18-24-12-10-9-11-13-24)29(39)20-37(19-23(2)3)49(42,43)26-16-14-25(44-7)15-17-26/h9-17,23,27-32,39H,8,18-22H2,1-7H3,(H,36,40)/t27-,28-,29+,30-,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem	PubMed	0.0480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 58: 6994-7006 (2015) BindingDB Entry DOI: 10.7270/Q2862KFS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50099273 (6-Fluoro-3-(4-fluoro-piperidin-3-yl)-2-phenyl-1H-i...) Show SMILES F[C@@H]1CCNCC1c1c([nH]c2cc(F)ccc12)-c1ccccc1 Show InChI InChI=1S/C19H18F2N2/c20-13-6-7-14-17(10-13)23-19(12-4-2-1-3-5-12)18(14)15-11-22-9-8-16(15)21/h1-7,10,15-16,22-23H,8-9,11H2/t15?,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells				J Med Chem 45: 492-503 (2002) Article DOI: 10.1021/jm011030v BindingDB Entry DOI: 10.7270/Q2KH0P27
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit (Rattus norvegicus (Rat))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	0.0790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Orleans Curated by ChEMBL					Assay Description In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2				J Med Chem 45: 3041-7 (2002) BindingDB Entry DOI: 10.7270/Q2GQ71H0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318625 (CHEMBL1083654 | N-Methyl-(3-phenylsulfonyl)-7,8-di...) Show SMILES CNc1nn2c3CCCc3cnc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H16N4O2S/c1-17-15-14(23(21,22)12-7-3-2-4-8-12)16-18-10-11-6-5-9-13(11)20(16)19-15/h2-4,7-8,10H,5-6,9H2,1H3,(H,17,19)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells				J Med Chem 53: 5186-96 (2010) Article DOI: 10.1021/jm100350r BindingDB Entry DOI: 10.7270/Q26T0NMP
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068808 (CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM31817 (GRL-02031 | methyl-2-pyrrolidinone, 19b) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)C[C@H]1CCC(=O)N1 Show InChI InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1	PDB MMDB B.MOAD GoogleScholar	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0990	-57.1	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50095027 ((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...) Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells				J Med Chem 45: 492-503 (2002) Article DOI: 10.1021/jm011030v BindingDB Entry DOI: 10.7270/Q2KH0P27
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068811 (CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...) Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12 Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22925 ((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of adenosine deaminase				J Med Chem 24: 1383-5 (1982) Article DOI: 10.1021/jm00144a002 BindingDB Entry DOI: 10.7270/Q22N52T8
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM50367032 (COFORMYCIN) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEBI KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of adenosine deaminase				J Med Chem 24: 1383-5 (1982) Article DOI: 10.1021/jm00144a002 BindingDB Entry DOI: 10.7270/Q22N52T8
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068812 (CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...) Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318626 (CHEMBL1082763 | N-Methyl-(3-phenylsulfonyl)-6,7,8,...) Show SMILES CNc1nn2c3CCCCc3cnc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H18N4O2S/c1-18-16-15(24(22,23)13-8-3-2-4-9-13)17-19-11-12-7-5-6-10-14(12)21(17)20-16/h2-4,8-9,11H,5-7,10H2,1H3,(H,18,20)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells				J Med Chem 53: 5186-96 (2010) Article DOI: 10.1021/jm100350r BindingDB Entry DOI: 10.7270/Q26T0NMP
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM31816 (methyl-2-pyrrolidinone, 19a) Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C[C@H]1CCC(=O)N1 Show InChI InChI=1S/C29H37N3O9S/c1-38-21-8-10-22(11-9-21)42(36,37)32(16-20-7-12-27(34)30-20)17-25(33)24(15-19-5-3-2-4-6-19)31-29(35)41-26-18-40-28-23(26)13-14-39-28/h2-6,8-11,20,23-26,28,33H,7,12-18H2,1H3,(H,30,34)(H,31,35)/t20-,23+,24+,25-,26+,28-/m1/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	0.120	-56.6	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM13924 ((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C28H39N3O6S/c1-19(2)17-31(38(34,35)24-10-8-22(29)9-11-24)18-26(32)25(14-20-6-4-3-5-7-20)30-28(33)37-23-15-21-12-13-36-27(21)16-23/h3-11,19,21,23,25-27,32H,12-18,29H2,1-2H3,(H,30,33)/t21-,23+,25-,26+,27+/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	-56.2	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 49: 5252-61 (2006) Article DOI: 10.1021/jm060561m BindingDB Entry DOI: 10.7270/Q23R0R41
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit (Rattus norvegicus (Rat))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Orleans Curated by ChEMBL					Assay Description in vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2				J Med Chem 45: 3041-7 (2002) BindingDB Entry DOI: 10.7270/Q2GQ71H0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50358778 (CHEMBL1922616) Show SMILES CNc1nn2c(N)c(Cl)c(C)nc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C14H14ClN5O2S/c1-8-10(15)12(16)20-14(18-8)11(13(17-2)19-20)23(21,22)9-6-4-3-5-7-9/h3-7H,16H2,1-2H3,(H,17,19)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation				J Med Chem 54: 8161-73 (2011) Article DOI: 10.1021/jm201079g BindingDB Entry DOI: 10.7270/Q2X067F0
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit (Rattus norvegicus (Rat))	BDBM50143320 ((+)-epibatidine | (-)-1-epidatidine | (1S,2S,4R)-2...) Show SMILES Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 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/t8-,9+,10+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Orleans Curated by ChEMBL					Assay Description in vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2				J Med Chem 45: 3041-7 (2002) BindingDB Entry DOI: 10.7270/Q2GQ71H0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50492797 (CHEMBL2413990) Show SMILES Cl.CNc1cc(ccc1S(=O)(=O)c1ccccc1)N1CCNCC1 Show InChI InChI=1S/C17H21N3O2S/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15/h2-8,13,18-19H,9-12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute (CDRI) Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 min...				Bioorg Med Chem 21: 4614-27 (2013) BindingDB Entry DOI: 10.7270/Q2DJ5JK0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50108690 (1-(2,4-difluorophenethyl)-4-(phenylsulfonyl)piperi...) Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2ccccc2)c(F)c1 Show InChI InChI=1S/C19H21F2NO2S/c20-16-7-6-15(19(21)14-16)8-11-22-12-9-18(10-13-22)25(23,24)17-4-2-1-3-5-17/h1-7,14,18H,8-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells				J Med Chem 45: 492-503 (2002) Article DOI: 10.1021/jm011030v BindingDB Entry DOI: 10.7270/Q2KH0P27
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50417934 (CHEMBL1668590 | US8829009, 1.1(7)) Show SMILES CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C15H15ClN4O2S/c1-9-7-10(2)20-15(18-9)13(14(17-3)19-20)23(21,22)12-6-4-5-11(16)8-12/h4-8H,1-3H3,(H,17,19)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.186	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after ...				Bioorg Med Chem 19: 1482-91 (2011) Article DOI: 10.1016/j.bmc.2010.12.055 BindingDB Entry DOI: 10.7270/Q21G0NJS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068810 (CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Adenosine A1 receptor (BOVINE)	BDBM50003019 (8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) Article DOI: 10.1021/jm0209580 BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50343977 ((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...) Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of TACE				Bioorg Med Chem Lett 20: 4812-5 (2010) Article DOI: 10.1016/j.bmcl.2010.06.104 BindingDB Entry DOI: 10.7270/Q2GX4BWK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50340725 (CHEMBL1668584 | N,5,7-trimethyl-3-(phenylsulfonyl)...) Show SMILES CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H16N4O2S/c1-10-9-11(2)19-15(17-10)13(14(16-3)18-19)22(20,21)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,16,18)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor				Eur J Med Chem 46: 1189-97 (2011) Article DOI: 10.1016/j.ejmech.2011.01.038 BindingDB Entry DOI: 10.7270/Q2HT2PMN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50492792 (CHEMBL2413982) Show SMILES Cc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1Cl Show InChI InChI=1S/C19H22ClN3O3S/c1-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-26-19)27(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute (CDRI) Curated by ChEMBL					Assay Description Displacement of [3H]-lysergic acid diethylamide from human 5-HT6 receptor expressed in HEK293 cell membranes after 3.5 hrs				Bioorg Med Chem 21: 4614-27 (2013) BindingDB Entry DOI: 10.7270/Q2DJ5JK0
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50243045 (CHEMBL4095412) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4c(O)nccc4o3)C(=O)c2c1 Show InChI InChI=1S/C20H16N4O6/c1-29-11-3-2-10-8-24(17(26)12(10)6-11)9-20(18(27)22-19(28)23-20)15-7-13-14(30-15)4-5-21-16(13)25/h2-7H,8-9H2,1H3,(H,21,25)(H2,22,23,27,28)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of catalytic domain TACE (unknown origin) by FRET assay				Bioorg Med Chem Lett 27: 3037-3042 (2017) Article DOI: 10.1016/j.bmcl.2017.05.062 BindingDB Entry DOI: 10.7270/Q2319Z8G
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50243056 (CHEMBL4085232) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4c(nccc4o3)-c3cn[nH]c3)C(=O)c2c1 Show InChI InChI=1S/C23H18N6O5/c1-33-14-3-2-12-10-29(20(30)15(12)6-14)11-23(21(31)27-22(32)28-23)18-7-16-17(34-18)4-5-24-19(16)13-8-25-26-9-13/h2-9H,10-11H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of catalytic domain TACE (unknown origin) by FRET assay				Bioorg Med Chem Lett 27: 3037-3042 (2017) Article DOI: 10.1016/j.bmcl.2017.05.062 BindingDB Entry DOI: 10.7270/Q2319Z8G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50231595 (CHEMBL4092832) Show SMILES CCCn1c(nc2nc([nH]c2c1=O)C1CCCC1)-c1cccc(O)c1 Show InChI InChI=1S/C19H22N4O2/c1-2-10-23-18(13-8-5-9-14(24)11-13)22-17-15(19(23)25)20-16(21-17)12-6-3-4-7-12/h5,8-9,11-12,24H,2-4,6-7,10H2,1H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated...				Bioorg Med Chem 25: 1963-1975 (2017) Article DOI: 10.1016/j.bmc.2017.02.029 BindingDB Entry DOI: 10.7270/Q2KH0QKC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318627 (CHEMBL1083075 | N,5-Dimethyl-3-(phenylsulfonyl)-7,...) Show SMILES CNc1nn2c3CCCc3c(C)nc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H18N4O2S/c1-11-13-9-6-10-14(13)21-17(19-11)15(16(18-2)20-21)24(22,23)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,20)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.202	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells				J Med Chem 53: 5186-96 (2010) Article DOI: 10.1021/jm100350r BindingDB Entry DOI: 10.7270/Q26T0NMP
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB MMDB B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.220	-57.3	n/a	n/a	n/a	n/a	n/a	5.6	37
Georgia State University					Assay Description The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...				J Med Chem 49: 1379-87 (2006) Article DOI: 10.1021/jm050943c BindingDB Entry DOI: 10.7270/Q20C4T0V
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318633 (3-benzenesulfonyl-8-piperazin-1-ylquinoline | CHEM...) Show SMILES O=S(=O)(c1ccccc1)c1cnc2c(cccc2c1)N1CCNCC1 Show InChI InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute (CDRI) Curated by ChEMBL					Assay Description Antagonist activity at 5-HT6 receptor (unknown origin)				Bioorg Med Chem 21: 4614-27 (2013) BindingDB Entry DOI: 10.7270/Q2DJ5JK0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318633 (3-benzenesulfonyl-8-piperazin-1-ylquinoline | CHEM...) Show SMILES O=S(=O)(c1ccccc1)c1cnc2c(cccc2c1)N1CCNCC1 Show InChI InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.234	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5HT6 receptor				J Med Chem 53: 5186-96 (2010) Article DOI: 10.1021/jm100350r BindingDB Entry DOI: 10.7270/Q26T0NMP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50417915 (CHEMBL1668586 | US8618114, 1.2.3(1)) Show SMILES CNc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C14H14N4O2S/c1-10-8-9-16-14-12(13(15-2)17-18(10)14)21(19,20)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,17)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation after ...				Bioorg Med Chem 19: 1482-91 (2011) Article DOI: 10.1016/j.bmc.2010.12.055 BindingDB Entry DOI: 10.7270/Q21G0NJS
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM31823 (oxazolidinone, 32) Show SMILES Nc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)C[C@H]1COC(=O)N1 Show InChI InChI=1S/C27H34N4O9S/c28-18-6-8-20(9-7-18)41(35,36)31(13-19-15-39-26(33)29-19)14-23(32)22(12-17-4-2-1-3-5-17)30-27(34)40-24-16-38-25-21(24)10-11-37-25/h1-9,19,21-25,32H,10-16,28H2,(H,29,33)(H,30,34)/t19-,21-,22-,23+,24-,25+/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	0.240	-54.9	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50108689 (4-(4-Chloro-benzenesulfonyl)-1-[2-(2,4-difluoro-ph...) Show SMILES Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1 Show InChI InChI=1S/C19H20ClF2NO2S/c20-15-2-5-17(6-3-15)26(24,25)18-8-11-23(12-9-18)10-7-14-1-4-16(21)13-19(14)22/h1-6,13,18H,7-12H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells				J Med Chem 45: 492-503 (2002) Article DOI: 10.1021/jm011030v BindingDB Entry DOI: 10.7270/Q2KH0P27
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50318624 (CHEMBL1082762 | N,9-Dimethyl-3-(phenylsulfonyl)-5,...) Show SMILES CNc1nn2c(C)c3CCCCc3nc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H20N4O2S/c1-12-14-10-6-7-11-15(14)20-18-16(17(19-2)21-22(12)18)25(23,24)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,19,21)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.256	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Diversity Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in human HeLa cells				J Med Chem 53: 5186-96 (2010) Article DOI: 10.1021/jm100350r BindingDB Entry DOI: 10.7270/Q26T0NMP
					More data for this Ligand-Target Pair

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