Compile Data Set for Download or QSAR

Found 200 hits with Last Name = 'stauffer' and Initial = 'kj'   

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
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147793 (CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147788 (CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147809 (CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147812 (2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147801 (CHEMBL102122 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50454822 (CHEMBL2062141 | L-370518) Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)| Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards thrombin was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147821 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50057828 ((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...) Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards thrombin was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147822 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ncccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147810 (CHEMBL100854 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...) Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cncn1 Show InChI InChI=1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147826 (2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H19ClF2N8O3/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-33(17)36)21(35)31(18)11-19(34)27-9-15-5-1-2-6-16(15)32-14-26-13-30-32/h1-8,10,13-14H,9,11-12H2,(H,27,34)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50370389 (CHEMBL1201843) Show SMILES Cc1ccc(c(CNC(=O)CN2CC(NC=C2)=NCC(F)(F)c2ccccn2)c1)-n1cncn1 |w:17.18,c:15| Show InChI InChI=1S/C23H24F2N8O/c1-17-5-6-19(33-16-26-15-31-33)18(10-17)11-29-22(34)13-32-9-8-28-21(12-32)30-14-23(24,25)20-4-2-3-7-27-20/h2-10,15-16H,11-14H2,1H3,(H,28,30)(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337483 (CHEMBL1682777 | N1-(5-chloro-2-(1H-tetrazol-1-yl)b...) Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.270	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337479 (CHEMBL1682781 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...) Show SMILES CC(C)c1ccncc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C24H23ClN6O/c1-15(2)21-6-7-26-13-22(21)17-8-16(3)9-18(10-17)24(32)27-12-19-11-20(25)4-5-23(19)31-14-28-29-30-31/h4-11,13-15H,12H2,1-3H3,(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.270	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50150298 ((S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolid...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1 Show InChI InChI=1S/C21H30ClN3O3/c22-17-9-8-15(12-23)16(11-17)13-24-20(27)18-7-4-10-25(18)21(28)19(26)14-5-2-1-3-6-14/h8-9,11,14,18-19,26H,1-7,10,12-13,23H2,(H,24,27)/t18-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	0.270	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 constant against human Thrombin				Bioorg Med Chem Lett 14: 4161-4 (2004) Article DOI: 10.1016/j.bmcl.2004.06.030 BindingDB Entry DOI: 10.7270/Q2833RH3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066331 ((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...) Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147799 (2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/t19-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147816 (2-[(S)-1-((R)-2-Amino-3-pyridin-2-yl-propionyl)-py...) Show SMILES N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C22H25ClN8O2/c23-16-6-7-20(31-14-27-28-29-31)15(10-16)13-26-21(32)12-18-5-3-9-30(18)22(33)19(24)11-17-4-1-2-8-25-17/h1-2,4,6-8,10,14,18-19H,3,5,9,11-13,24H2,(H,26,32)/t18-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147820 (CHEMBL102174 | N-(3-Chloro-benzyl)-2-[6-chloro-3-(...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O)c1ccccn1 Show InChI InChI=1S/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066338 (CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...) Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147790 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H19ClF2N8O2/c23-18-10-29-20(30-12-22(24,25)17-7-3-4-8-27-17)21(35)32(18)11-19(34)28-9-15-5-1-2-6-16(15)33-14-26-13-31-33/h1-8,10,13-14H,9,11-12H2,(H,28,34)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164264 ((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12 Show InChI InChI=1S/C27H26ClN3O3/c28-19-12-11-17(15-29)18(14-19)16-30-25(32)24-10-5-13-31(24)26(33)27(34)22-8-3-1-6-20(22)21-7-2-4-9-23(21)27/h1-4,6-9,11-12,14,24,34H,5,10,13,15-16,29H2,(H,30,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.490	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 coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50150297 ((S)-1-(2-Hydroxy-acetyl)-pyrrolidine-2-carboxylic ...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CO Show InChI InChI=1S/C15H20ClN3O3/c16-12-4-3-10(7-17)11(6-12)8-18-15(22)13-2-1-5-19(13)14(21)9-20/h3-4,6,13,20H,1-2,5,7-9,17H2,(H,18,22)/t13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	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 constant against human Thrombin				Bioorg Med Chem Lett 14: 4161-4 (2004) Article DOI: 10.1016/j.bmcl.2004.06.030 BindingDB Entry DOI: 10.7270/Q2833RH3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066332 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164256 ((S)-1-(2-Hydroxy-2,2-diphenyl-acetyl)-pyrrolidine-...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H28ClN3O3/c28-23-14-13-19(17-29)20(16-23)18-30-25(32)24-12-7-15-31(24)26(33)27(34,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,16,24,34H,7,12,15,17-18,29H2,(H,30,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.550	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 coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50077035 (1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...) Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1 Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for rat uterine oxytocin receptor (rOTr)				Bioorg Med Chem Lett 9: 1311-6 (1999) BindingDB Entry DOI: 10.7270/Q23N22K9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066333 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1 Show InChI InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147806 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ncccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337485 (CHEMBL1682775 | N1-(2-(aminomethyl)-5-chlorobenzyl...) Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1CN Show InChI InChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.680	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50077032 (1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...) Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1 Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for rat uterine oxytocin receptor (rOTr)				Bioorg Med Chem Lett 9: 1311-6 (1999) BindingDB Entry DOI: 10.7270/Q23N22K9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337487 (CHEMBL1682773 | methyl 2-(4-chloro-2-(2-(3-(diisob...) Show SMILES COC(=O)COc1ccc(Cl)cc1CCOc1cc(C)cc(c1)C(=O)N(CC(C)C)CC(C)C Show InChI InChI=1S/C27H36ClNO5/c1-18(2)15-29(16-19(3)4)27(31)22-11-20(5)12-24(14-22)33-10-9-21-13-23(28)7-8-25(21)34-17-26(30)32-6/h7-8,11-14,18-19H,9-10,15-17H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.730	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066334 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50337478 (3-(3-(5-chloro-2-(1H-tetrazol-1-yl)benzylcarbamoyl...) Show SMILES CC(C)c1cc[n+]([O-])cc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.770	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50067797 (CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...) Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147825 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2csnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H18ClF2N7O2S/c23-18-10-28-20(29-13-22(24,25)17-7-3-4-8-26-17)21(34)32(18)11-19(33)27-9-14-5-1-2-6-15(14)16-12-35-31-30-16/h1-8,10,12H,9,11,13H2,(H,27,33)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50077035 (1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...) Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1 Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for human oxytocin receptor				Bioorg Med Chem Lett 9: 1311-6 (1999) BindingDB Entry DOI: 10.7270/Q23N22K9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50150299 ((S)-1-((R)-2-Hydroxy-2-phenyl-acetyl)-pyrrolidine-...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1 Show InChI InChI=1S/C21H24ClN3O3/c22-17-9-8-15(12-23)16(11-17)13-24-20(27)18-7-4-10-25(18)21(28)19(26)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-19,26H,4,7,10,12-13,23H2,(H,24,27)/t18-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	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 constant against human Thrombin				Bioorg Med Chem Lett 14: 4161-4 (2004) Article DOI: 10.1016/j.bmcl.2004.06.030 BindingDB Entry DOI: 10.7270/Q2833RH3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337488 (3-(5-chloro-2-(1H-1,2,4-triazol-1-yl)phenethoxy)-N...) Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(OCCc2cc(Cl)ccc2-n2cncn2)c1 Show InChI InChI=1S/C26H33ClN4O2/c1-18(2)14-30(15-19(3)4)26(32)22-10-20(5)11-24(13-22)33-9-8-21-12-23(27)6-7-25(21)31-17-28-16-29-31/h6-7,10-13,16-19H,8-9,14-15H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.930	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337474 (CHEMBL1682786 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...) Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(C1CCCCC1)S(C)(=O)=O Show InChI InChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.930	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50077041 (1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...) Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for human oxytocin receptor				Bioorg Med Chem Lett 9: 1311-6 (1999) BindingDB Entry DOI: 10.7270/Q23N22K9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147819 (2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1 Show InChI InChI=1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.06	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164260 ((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12 Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	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 coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147789 (2-{3-[2,2-Difluoro-2-(1-oxy-pyridin-2-yl)-ethylami...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2ccccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H19F2N9O3/c22-21(23,17-7-3-4-9-32(17)35)13-26-19-20(34)30(10-8-24-19)12-18(33)25-11-15-5-1-2-6-16(15)31-14-27-28-29-31/h1-10,14H,11-13H2,(H,24,26)(H,25,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164260 ((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12 Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	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 coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147797 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES Cn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O Show InChI InChI=1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Oxytocin receptor (RAT)	BDBM50077041 (1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...) Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for rat uterine oxytocin receptor (rOTr)				Bioorg Med Chem Lett 9: 1311-6 (1999) BindingDB Entry DOI: 10.7270/Q23N22K9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50337472 (CHEMBL1682788 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...) Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(C1CCCC1)S(C)(=O)=O Show InChI InChI=1S/C22H25ClN6O3S/c1-15-9-16(12-20(10-15)29(33(2,31)32)19-5-3-4-6-19)22(30)24-13-17-11-18(23)7-8-21(17)28-14-25-26-27-28/h7-12,14,19H,3-6,13H2,1-2H3,(H,24,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.25	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 thrombin				Bioorg Med Chem Lett 21: 1536-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.105 BindingDB Entry DOI: 10.7270/Q2V1252F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164269 ((S)-1-(5-Hydroxy-5H-indeno[1,2-b]pyridine-5-carbon...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ncccc12 Show InChI InChI=1S/C26H25ClN4O3/c27-18-10-9-16(14-28)17(13-18)15-30-24(32)22-8-4-12-31(22)25(33)26(34)20-6-2-1-5-19(20)23-21(26)7-3-11-29-23/h1-3,5-7,9-11,13,22,34H,4,8,12,14-15,28H2,(H,30,32)/t22-,26?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	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 coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair

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