Compile Data Set for Download or QSAR

Found 61259 hits with Last Name = 'hu' and Initial = 'y'   

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
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349524 (CHEMBL1808849) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H16BrClN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349522 (CHEMBL1808847) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1 Show InChI InChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000161	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349526 (CHEMBL1808851) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1 Show InChI InChI=1S/C20H16Br2N2O2/c21-15-6-9-18(10-7-15)24(13-14-12-16(22)8-11-19(14)25)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000548	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00000600	-82.5	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349525 (CHEMBL1808850) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br Show InChI InChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000706	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349530 (CHEMBL1808855) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1 Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000713	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349529 (CHEMBL1808854) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349531 (CHEMBL1808856) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000843	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349532 (CHEMBL1808857) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00000911	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349523 (CHEMBL1808848) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C20H16BrClN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000130	-80.6	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	-80.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349534 (CHEMBL1808859) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1 Show InChI InChI=1S/C20H15Br3N2O2/c21-14-6-8-17(9-7-14)25(20(27)24-16-4-2-1-3-5-16)12-13-10-15(22)11-18(23)19(13)26/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349535 (CHEMBL1808860) Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000246	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349528 (CHEMBL1808853) Show SMILES COc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000356	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349521 (CHEMBL1808846) Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F Show InChI InChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000384	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349527 (CHEMBL1808852) Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0000578	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000165	-74.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349536 (CHEMBL1808861) Show SMILES COc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H18Br2N2O3/c1-28-18-9-7-17(8-10-18)25(21(27)24-16-5-3-2-4-6-16)13-14-11-15(22)12-19(23)20(14)26/h2-12,26H,13H2,1H3,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000192	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000220	-73.5	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4687 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.000240	-73.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079482 (Arginyl Ketomethylene analogue | CHEMBL410589) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C92H140N22O30S/c1-4-49(2)78(90(142)114-38-14-21-65(114)86(138)106-58(29-33-75(125)126)81(133)105-57(28-32-74(123)124)80(132)102-50(3)79(131)109-61(40-52-17-9-6-10-18-52)83(135)108-60(91(143)144)27-31-68(94)117)111-87(139)66-22-13-37-113(66)89(141)59(30-34-76(127)128)107-82(134)62(41-53-23-25-54(115)26-24-53)110-84(136)63(42-77(129)130)103-72(121)46-100-70(119)44-98-69(118)43-99-71(120)45-101-73(122)48-145-47-67(116)56(19-11-35-97-92(95)96)104-85(137)64-20-12-36-112(64)88(140)55(93)39-51-15-7-5-8-16-51/h23-26,49-52,55-66,78,115H,4-22,27-48,93H2,1-3H3,(H2,94,117)(H,98,118)(H,99,120)(H,100,119)(H,101,122)(H,102,132)(H,103,121)(H,104,137)(H,105,133)(H,106,138)(H,107,134)(H,108,135)(H,109,131)(H,110,136)(H,111,139)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,143,144)(H4,95,96,97)/t49-,50+,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66+,78+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.000420	-71.8	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50315177 (CHEMBL1091161 | N-(3-(2-(benzyloxy)-5-methoxypheny...) Show SMILES CCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H25NO3/c1-3-20(22)21-13-7-10-17-14-18(23-2)11-12-19(17)24-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting				Bioorg Med Chem Lett 20: 2582-5 (2010) Article DOI: 10.1016/j.bmcl.2010.02.084 BindingDB Entry DOI: 10.7270/Q2S75GG4
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079489 (Arginyl Ketomethylene analogue | CHEMBL428116) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN[C@@H]1CCCN1CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C100H153N25O33/c1-4-53(2)85(98(156)125-41-14-22-70(125)94(152)116-62(30-34-81(136)137)89(147)115-61(29-33-80(134)135)88(146)111-54(3)86(144)119-65(43-56-18-9-6-10-19-56)91(149)118-64(99(157)158)32-36-83(140)141)121-95(153)71-23-13-40-124(71)97(155)63(31-35-82(138)139)117-90(148)66(44-57-25-27-58(126)28-26-57)120-92(150)68(46-84(142)143)113-79(133)51-110-87(145)67(45-73(102)128)112-78(132)50-109-77(131)49-108-76(130)48-107-75(129)47-106-74-24-15-38-122(74)52-72(127)60(20-11-37-105-100(103)104)114-93(151)69-21-12-39-123(69)96(154)59(101)42-55-16-7-5-8-17-55/h25-28,53-56,59-71,74,85,106,126H,4-24,29-52,101H2,1-3H3,(H2,102,128)(H,107,129)(H,108,130)(H,109,131)(H,110,145)(H,111,146)(H,112,132)(H,113,133)(H,114,151)(H,115,147)(H,116,152)(H,117,148)(H,118,149)(H,119,144)(H,120,150)(H,121,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,103,104,105)/t53-,54+,59-,60+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,74+,85+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50315171 (CHEMBL1092646 | N-(3-(5-methoxy-2-(3-methoxybenzyl...) Show SMILES COc1cccc(COc2ccc(OC)cc2CCCNC(C)=O)c1 Show InChI InChI=1S/C20H25NO4/c1-15(22)21-11-5-7-17-13-19(24-3)9-10-20(17)25-14-16-6-4-8-18(12-16)23-2/h4,6,8-10,12-13H,5,7,11,14H2,1-3H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting				Bioorg Med Chem Lett 20: 2582-5 (2010) Article DOI: 10.1016/j.bmcl.2010.02.084 BindingDB Entry DOI: 10.7270/Q2S75GG4
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.000750	-70.4	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3 (Escherichia coli)	BDBM50349533 (CHEMBL1808858) Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br Show InChI InChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000759	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...				Bioorg Med Chem 19: 4413-20 (2011) Article DOI: 10.1016/j.bmc.2011.06.049 BindingDB Entry DOI: 10.7270/Q2HD7W18
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079476 (Arginyl Ketomethylene analogue | CHEMBL437873) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C99H151N25O34/c1-5-52(2)84(97(156)124-39-15-22-69(124)93(152)115-61(29-33-80(136)137)88(147)114-60(28-32-79(134)135)87(146)110-53(3)85(144)118-64(41-55-18-10-7-11-19-55)90(149)117-63(98(157)158)31-35-82(140)141)120-94(153)70-23-14-38-123(70)96(155)62(30-34-81(138)139)116-89(148)65(42-56-24-26-57(125)27-25-56)119-91(150)67(44-83(142)143)112-77(132)49-109-86(145)66(43-72(101)127)111-76(131)48-107-74(129)46-105-73(128)45-106-75(130)47-108-78(133)51-121(4)50-71(126)59(20-12-36-104-99(102)103)113-92(151)68-21-13-37-122(68)95(154)58(100)40-54-16-8-6-9-17-54/h24-27,52-55,58-70,84,125H,5-23,28-51,100H2,1-4H3,(H2,101,127)(H,105,128)(H,106,130)(H,107,129)(H,108,133)(H,109,145)(H,110,146)(H,111,131)(H,112,132)(H,113,151)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,144)(H,119,150)(H,120,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,102,103,104)/t52-,53+,58-,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,84+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50315178 (CHEMBL1088825 | N-(3-(2-(benzyloxy)-5-methoxypheny...) Show SMILES CCCC(=O)NCCCc1cc(OC)ccc1OCc1ccccc1 Show InChI InChI=1S/C21H27NO3/c1-3-8-21(23)22-14-7-11-18-15-19(24-2)12-13-20(18)25-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,15H,3,7-8,11,14,16H2,1-2H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting				Bioorg Med Chem Lett 20: 2582-5 (2010) Article DOI: 10.1016/j.bmcl.2010.02.084 BindingDB Entry DOI: 10.7270/Q2S75GG4
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00120	-69.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079479 (Arginyl Ketomethylene analogue | CHEMBL407043) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C98H144N22O32/c1-4-52(2)83(96(150)120-40-14-21-71(120)92(146)111-63(32-35-79(130)131)85(139)110-62(31-34-78(128)129)86(140)113-67(44-57-25-29-59(122)30-26-57)88(142)114-65(42-55-17-9-6-10-18-55)89(143)116-69(97(151)152)46-82(136)137)117-93(147)72-22-13-39-119(72)95(149)64(33-36-80(132)133)112-87(141)66(43-56-23-27-58(121)28-24-56)115-90(144)68(45-81(134)135)108-77(127)51-106-75(125)49-104-74(124)48-105-76(126)50-107-84(138)53(3)103-47-73(123)61(19-11-37-102-98(100)101)109-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,52-55,60-72,83,103,121-122H,4-22,31-51,99H2,1-3H3,(H,104,124)(H,105,126)(H,106,125)(H,107,138)(H,108,127)(H,109,145)(H,110,139)(H,111,146)(H,112,141)(H,113,140)(H,114,142)(H,115,144)(H,116,143)(H,117,147)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,151,152)(H4,100,101,102)/t52-,53+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,83+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079485 (Arginyl Ketomethylene analogue | CHEMBL414489) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C99H144N22O33/c1-4-53(2)85(97(152)121-40-14-21-72(121)93(148)111-64(32-35-81(133)134)86(141)110-63(31-34-80(131)132)87(142)113-68(44-58-25-29-60(124)30-26-58)89(144)114-66(42-56-17-9-6-10-18-56)90(145)116-70(98(153)154)46-84(139)140)117-94(149)73-22-13-39-120(73)96(151)65(33-36-82(135)136)112-88(143)67(43-57-23-27-59(123)28-24-57)115-91(146)69(45-83(137)138)108-78(129)50-106-76(127)48-104-75(126)47-105-77(128)49-107-79(130)52-118(54(3)122)51-74(125)62(19-11-37-103-99(101)102)109-92(147)71-20-12-38-119(71)95(150)61(100)41-55-15-7-5-8-16-55/h23-30,53,55-56,61-73,85,123-124H,4-22,31-52,100H2,1-3H3,(H,104,126)(H,105,128)(H,106,127)(H,107,130)(H,108,129)(H,109,147)(H,110,141)(H,111,148)(H,112,143)(H,113,142)(H,114,144)(H,115,146)(H,116,145)(H,117,149)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,153,154)(H4,101,102,103)/t53-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,85+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00170	-68.3	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079478 (Arginyl Ketomethylene analogue | CHEMBL414760) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C98H144N22O32/c1-4-53(2)84(96(150)120-40-14-21-71(120)92(146)110-63(32-35-80(131)132)85(139)109-62(31-34-79(129)130)86(140)112-67(44-57-25-29-59(122)30-26-57)88(142)113-65(42-55-17-9-6-10-18-55)89(143)115-69(97(151)152)46-83(137)138)116-93(147)72-22-13-39-119(72)95(149)64(33-36-81(133)134)111-87(141)66(43-56-23-27-58(121)28-24-56)114-90(144)68(45-82(135)136)107-77(127)50-105-75(125)48-103-74(124)47-104-76(126)49-106-78(128)52-117(3)51-73(123)61(19-11-37-102-98(100)101)108-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,53-55,60-72,84,121-122H,4-22,31-52,99H2,1-3H3,(H,103,124)(H,104,126)(H,105,125)(H,106,128)(H,107,127)(H,108,145)(H,109,139)(H,110,146)(H,111,141)(H,112,140)(H,113,142)(H,114,144)(H,115,143)(H,116,147)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,100,101,102)/t53-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,84+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00200	-67.9	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00240	-67.4	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00260	-67.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00340	-66.6	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00390	-66.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00430	-66.0	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00460	-65.8	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50033531 (CHEMBL333410 | N-[1-(2-Hydroxy-2-phenyl-ethyl)-3-m...) Show SMILES CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c1ccccc1 Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid UniChem Similars	PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.				J Med Chem 38: 3652-9 (1995) BindingDB Entry DOI: 10.7270/Q2BP01V7
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079491 (Arginyl Ketomethylene analogue | CHEMBL412457) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C95H134N22O32S/c1-5-51(4)81(93(147)117-38-14-21-68(117)91(145)110-60(29-34-78(130)131)83(137)107-59(28-33-77(128)129)84(138)113-65(42-54-22-24-55(118)25-23-54)88(142)112-63(39-50(2)3)86(140)111-62(94(148)149)26-31-70(97)120)115-85(139)61(30-35-79(132)133)108-82(136)58(27-32-76(126)127)109-87(141)64(41-53-17-10-7-11-18-53)114-89(143)66(43-80(134)135)105-74(124)47-103-72(122)45-101-71(121)44-102-73(123)46-104-75(125)49-150-48-69(119)57(19-12-36-100-95(98)99)106-90(144)67-20-13-37-116(67)92(146)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,118H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,120)(H,101,121)(H,102,123)(H,103,122)(H,104,125)(H,105,124)(H,106,144)(H,107,137)(H,108,136)(H,109,141)(H,110,145)(H,111,140)(H,112,142)(H,113,138)(H,114,143)(H,115,139)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,148,149)(H4,98,99,100)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Texas Curated by PDSP Ki Database									Synapse 38: 438-49 (2000) Article DOI: 10.1002/1098-2396(20001215)38:4 BindingDB Entry DOI: 10.7270/Q2SN07HX
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50184069 (CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells				ACS Med Chem Lett 3: 337-341 (2012) Article DOI: 10.1021/ml300021s BindingDB Entry DOI: 10.7270/Q26D5V2R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50142111 (1-{4'-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)...) Show SMILES OC(=O)C1CCN(CC1)c1ccccc1-c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C31H26Cl2N4O4/c32-22-9-11-26(25(17-22)30(39)36-28-12-10-23(33)18-34-28)35-29(38)20-7-5-19(6-8-20)24-3-1-2-4-27(24)37-15-13-21(14-16-37)31(40)41/h1-12,17-18,21H,13-16H2,(H,35,38)(H,40,41)(H,34,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against coagulation factor Xa.				Bioorg Med Chem Lett 14: 983-7 (2004) Article DOI: 10.1016/j.bmcl.2003.11.079 BindingDB Entry DOI: 10.7270/Q21V5DF7
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50124984 ((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...) Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards factor Xa				Bioorg Med Chem Lett 13: 723-8 (2003) BindingDB Entry DOI: 10.7270/Q2Z037JH
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Tested for binding affinity against human Coagulation factor Xa (trypsin-like serine protease)				Bioorg Med Chem Lett 12: 1651-5 (2002) BindingDB Entry DOI: 10.7270/Q2VT1RFZ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined				Bioorg Med Chem Lett 12: 1511-5 (2002) BindingDB Entry DOI: 10.7270/Q2P84B6X
					More data for this Ligand-Target Pair

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