Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'lévesque' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50072528 ((6S,8aS)-2-[3-(3,4-Dichloro-phenyl)-propionyl]-4-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)c1nccs1 Show InChI InChI=1S/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/t16-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.106	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072536 ((6S,8aS)-2-(3-Naphthalen-1-yl-propionyl)-4-oxo-oct...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1cccc2ccccc12)C(=O)c1nccs1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-14-4-9-23(27(40)29-33-15-16-42-29)35-28(41)24-12-11-21-17-36(18-26(39)37(21)24)25(38)13-10-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,15-16,21,23-24H,4,9-14,17-18H2,(H,35,41)(H4,31,32,34)/t21-,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072537 ((6S,8aS)-2-[3-(4-Methoxy-phenyl)-propionyl]-4-oxo-...) Show SMILES COc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1 Show InChI InChI=1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072534 ((6S,8aS)-2-(3-Naphthalen-2-yl-propionyl)-4-oxo-oct...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc2ccccc2c1)C(=O)c1nccs1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072524 ((6S,8aS)-4-Oxo-2-[3-(2-trifluoromethyl-phenyl)-pro...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1C(F)(F)F)C(=O)c1nccs1 Show InChI InChI=1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072527 ((6S,8aS)-4-Oxo-2-(3-p-tolyl-propionyl)-octahydro-p...) Show SMILES Cc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-4-6-18(7-5-17)8-11-22(35)33-15-19-9-10-21(34(19)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-39-26/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072532 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072520 ((6S,8aS)-2-[3-(2-Fluoro-phenyl)-propionyl]-4-oxo-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1F)C(=O)c1nccs1 Show InChI InChI=1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111661 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C30H33N5O4S/c31-29(32)24-13-11-21(12-14-24)17-33-30(37)27-16-15-25-18-34(19-28(36)35(25)27)40(38,39)20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-27H,15-20H2,(H3,31,32)(H,33,37)/t25-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111673 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C29H31N5O4S/c30-28(31)23-13-11-20(12-14-23)17-32-29(36)25-16-15-24-18-33(19-26(35)34(24)25)39(37,38)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,27H,15-19H2,(H3,30,31)(H,32,36)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072533 ((6S,8aS)-4-Oxo-2-(4-phenyl-butyryl)-octahydro-pyrr...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C27H35N7O4S/c28-27(29)31-13-5-9-20(24(37)26-30-14-15-39-26)32-25(38)21-12-11-19-16-33(17-23(36)34(19)21)22(35)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17H2,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111675 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C29H38N6O5S/c30-29(32-38)33-15-13-21(14-16-33)17-31-28(37)26-12-11-24-18-34(19-27(36)35(24)26)41(39,40)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26,38H,11-20H2,(H2,30,32)(H,31,37)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111665 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C28H36N6O5S/c29-28(31-37)32-15-13-20(14-16-32)17-30-27(36)24-12-11-23-18-33(19-25(35)34(23)24)40(38,39)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24,26,37H,11-19H2,(H2,29,31)(H,30,36)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111658 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES Cc1cc(ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)C(c1ccccc1)c1ccccc1)C(N)=N Show InChI InChI=1S/C30H33N5O4S/c1-20-16-23(29(31)32)12-13-24(20)17-33-30(37)26-15-14-25-18-34(19-27(36)35(25)26)40(38,39)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,25-26,28H,14-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111672 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 |wU:11.10,3.2,wD:14.21,6.6,(18.98,-7.59,;17.96,-8.75,;18.42,-10.22,;16.46,-8.41,;15.41,-9.57,;13.92,-9.24,;13.45,-7.8,;11.96,-7.48,;11.48,-6.01,;9.97,-5.69,;8.95,-6.84,;9.5,-4.22,;10.39,-2.99,;9.48,-1.74,;8.03,-2.22,;6.68,-1.45,;5.37,-2.22,;5.35,-3.76,;6.68,-4.53,;6.68,-6.07,;8.03,-3.76,;4.02,-1.45,;5.12,-.35,;2.93,-.35,;2.69,-2.23,;2.78,-3.76,;1.48,-4.6,;1.56,-6.14,;2.93,-6.84,;4.23,-6,;4.15,-4.46,;1.33,-1.52,;.03,-2.36,;-1.33,-1.67,;-1.42,-.12,;-.12,.72,;1.24,.02,;14.47,-6.65,;15.97,-6.96,)| Show InChI InChI=1S/C29H37N5O4S/c30-28(31)23-13-11-20(12-14-23)17-32-29(36)25-16-15-24-18-33(19-26(35)34(24)25)39(37,38)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-25,27H,11-19H2,(H3,30,31)(H,32,36)/t20-,23-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072530 ((6S,8aS)-4-Oxo-2-phenylacetyl-octahydro-pyrrolo[1,...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O4S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-37-24)30-23(36)19-9-8-17-14-31(15-21(34)32(17)19)20(33)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072519 ((6S,8aS)-2-[(S)-2-Amino-3-(4-fluoro-phenyl)-propio...) Show SMILES N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C26H33FN8O4S/c27-16-5-3-15(4-6-16)12-18(28)25(39)34-13-17-7-8-20(35(17)21(36)14-34)23(38)33-19(2-1-9-32-26(29)30)22(37)24-31-10-11-40-24/h3-6,10-11,17-20H,1-2,7-9,12-14,28H2,(H,33,38)(H4,29,30,32)/t17-,18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072541 ((6S,8aS)-4-Oxo-2-(3-pyridin-2-yl-propionyl)-octahy...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccn1)C(=O)c1nccs1 Show InChI InChI=1S/C25H32N8O4S/c26-25(27)30-11-3-5-18(22(36)24-29-12-13-38-24)31-23(37)19-8-7-17-14-32(15-21(35)33(17)19)20(34)9-6-16-4-1-2-10-28-16/h1-2,4,10,12-13,17-19H,3,5-9,11,14-15H2,(H,31,37)(H4,26,27,30)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072529 ((6S,8aS)-2-((S)-2-Hydroxy-3-phenyl-propionyl)-4-ox...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)Cc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-10-4-7-18(22(36)24-29-11-12-39-24)31-23(37)19-9-8-17-14-32(15-21(35)33(17)19)25(38)20(34)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-20,34H,4,7-10,13-15H2,(H,31,37)(H4,27,28,30)/t17-,18?,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111671 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)CC1 |wU:9.8,1.0,wD:12.19,4.4,(19.3,-10.44,;17.81,-10.1,;16.76,-11.25,;15.27,-10.92,;14.8,-9.45,;13.31,-9.13,;12.83,-7.66,;11.32,-7.35,;10.3,-8.49,;10.85,-5.88,;11.74,-4.64,;10.83,-3.39,;9.38,-3.87,;8.03,-3.1,;6.72,-3.87,;6.7,-5.41,;8.03,-6.18,;8.03,-7.71,;9.38,-5.41,;5.37,-3.1,;4.28,-2.01,;6.47,-2.01,;4.04,-3.88,;2.71,-3.11,;2.71,-1.57,;4.04,-.8,;4.04,.74,;2.71,1.51,;1.38,.72,;1.38,-.82,;1.38,-3.88,;1.38,-5.44,;.05,-6.21,;-1.28,-5.44,;-1.28,-3.88,;.05,-3.11,;15.83,-8.29,;17.34,-8.63,)| Show InChI InChI=1S/C29H38N4O4S/c30-24-13-11-21(12-14-24)17-31-29(35)27-16-15-25-18-32(19-28(34)33(25)27)38(36,37)20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-27H,11-20,30H2,(H,31,35)/t21-,24-,25-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072535 ((6S,8aS)-4-Oxo-2-(3-phenoxy-propionyl)-octahydro-p...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCOc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/t17-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111676 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,1.0,wD:12.19,4.4,(18.74,-9.34,;17.24,-9.01,;16.19,-10.16,;14.69,-9.83,;14.22,-8.38,;12.73,-8.07,;12.26,-6.59,;10.74,-6.27,;9.71,-7.42,;10.27,-4.8,;11.16,-3.56,;10.25,-2.31,;8.8,-2.79,;7.44,-2.02,;6.13,-2.79,;6.11,-4.33,;7.44,-5.11,;7.44,-6.65,;8.8,-4.33,;4.78,-2.02,;3.68,-.92,;5.88,-.92,;3.44,-2.81,;3.54,-4.33,;4.92,-5.03,;4.99,-6.58,;3.68,-7.42,;2.32,-6.72,;2.23,-5.18,;2.09,-2.09,;2,-.56,;.64,.16,;-.67,-.69,;-.58,-2.24,;.78,-2.93,;15.25,-7.23,;16.75,-7.55,)| Show InChI InChI=1S/C28H36N4O4S/c29-23-13-11-20(12-14-23)17-30-28(34)25-16-15-24-18-31(19-26(33)32(24)25)37(35,36)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-25,27H,11-19,29H2,(H,30,34)/t20-,23-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50107062 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES Cc1cc(ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(N)=N Show InChI InChI=1S/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/t20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111674 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C29H38N6O4S/c30-29(31)33-15-13-21(14-16-33)17-32-28(37)26-12-11-24-18-34(19-27(36)35(24)26)40(38,39)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H3,30,31)(H,32,37)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50107060 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)cc1 Show InChI InChI=1S/C23H27N5O4S/c24-22(25)18-8-6-16(7-9-18)12-26-23(30)20-11-10-19-13-27(14-21(29)28(19)20)33(31,32)15-17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H3,24,25)(H,26,30)/t19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111669 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C28H36N6O4S/c29-28(30)32-15-13-20(14-16-32)17-31-27(36)24-12-11-23-18-33(19-25(35)34(23)24)39(37,38)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24,26H,11-19H2,(H3,29,30)(H,31,36)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111663 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES Cc1nc(N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H31N5O4S/c1-19-22(12-15-25(29)31-19)16-30-28(35)24-14-13-23-17-32(18-26(34)33(23)24)38(36,37)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,15,23-24,27H,13-14,16-18H2,1H3,(H2,29,31)(H,30,35)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111667 ((6S,8aS)-4-Oxo-2-(2-phenyl-ethanesulfonyl)-octahyd...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CCc2ccccc2)CC1 Show InChI InChI=1S/C23H34N6O5S/c24-23(26-32)27-11-8-18(9-12-27)14-25-22(31)20-7-6-19-15-28(16-21(30)29(19)20)35(33,34)13-10-17-4-2-1-3-5-17/h1-5,18-20,32H,6-16H2,(H2,24,26)(H,25,31)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50107064 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1 Show InChI InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072521 ((6S,8aS)-4-Oxo-2-(2-phenoxy-acetyl)-octahydro-pyrr...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)COc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-38-24)30-23(36)19-9-8-16-13-31(14-20(33)32(16)19)21(34)15-37-17-5-2-1-3-6-17/h1-3,5-6,11-12,16,18-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t16-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072538 ((6S,8aS)-4-Oxo-2-(3-phenyl-propyl)-octahydro-pyrro...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CCCc3ccccc3)CC(=O)N12)C(=O)c1nccs1 Show InChI InChI=1S/C26H35N7O3S/c27-26(28)30-12-4-9-20(23(35)25-29-13-15-37-25)31-24(36)21-11-10-19-16-32(17-22(34)33(19)21)14-5-8-18-6-2-1-3-7-18/h1-3,6-7,13,15,19-21H,4-5,8-12,14,16-17H2,(H,31,36)(H4,27,28,30)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072526 ((6S,8aS)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072526 ((6S,8aS)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072539 ((6S,8aS)-2-(3-Cyclohexyl-propionyl)-4-oxo-octahydr...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCC1CCCCC1)C(=O)c1nccs1 Show InChI InChI=1S/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111668 ((6S,8aS)-2-(3,3-Diphenyl-propionyl)-4-oxo-octahydr...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C30H38N6O4/c31-30(33-40)34-15-13-21(14-16-34)18-32-29(39)26-12-11-24-19-35(20-28(38)36(24)26)27(37)17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26,40H,11-20H2,(H2,31,33)(H,32,39)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072540 ((6S,8aS)-2-Benzoyl-4-oxo-octahydro-pyrrolo[1,2-a]p...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)c1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17?,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072525 ((6S,8aS)-4-Oxo-2-(1,2,3,4-tetrahydro-isoquinoline-...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)C1Cc2ccccc2CN1)C(=O)c1nccs1 Show InChI InChI=1S/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/t18-,19?,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111659 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES Nc1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)cn1 Show InChI InChI=1S/C28H31N5O4S/c29-26-14-11-20(15-30-26)16-31-28(35)25-13-12-23-17-32(18-27(34)33(23)25)38(36,37)19-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,14-15,23-25H,12-13,16-19H2,(H2,29,30)(H,31,35)/t23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111660 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES Cc1nc(N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H33N5O4S/c1-20-23(12-15-27(30)32-20)16-31-29(36)26-14-13-24-17-33(18-28(35)34(24)26)39(37,38)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-12,15,24-26H,13-14,16-19H2,1H3,(H2,30,32)(H,31,36)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072518 ((6S,8aS)-6-[4-Guanidino-1-(thiazole-2-carbonyl)-bu...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)OCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O5S/c26-24(27)29-10-4-7-18(21(34)23-28-11-12-38-23)30-22(35)19-9-8-17-13-31(14-20(33)32(17)19)25(36)37-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,35)(H4,26,27,29)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072523 ((6S,8aS)-4-Oxo-hexahydro-pyrrolo[1,2-a]pyrazine-2,...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)NCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H32N8O4S/c26-24(27)29-10-4-7-18(21(35)23-28-11-12-38-23)31-22(36)19-9-8-17-14-32(15-20(34)33(17)19)25(37)30-13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,37)(H,31,36)(H4,26,27,29)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072531 ((6S,8aS)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propiony...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C28H35N9O4S/c29-19(12-16-13-34-20-5-2-1-4-18(16)20)27(41)36-14-17-7-8-22(37(17)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-11,13,17,19,21-22,34H,3,6-9,12,14-15,29H2,(H,35,40)(H4,30,31,33)/t17-,19-,21?,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111670 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES O=C(NCc1ccc2nc[nH]c2c1)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H29N5O4S/c35-27-18-33(39(37,38)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22)17-23-12-14-26(34(23)27)29(36)30-16-20-11-13-24-25(15-20)32-19-31-24/h1-11,13,15,19,23,26,28H,12,14,16-18H2,(H,30,36)(H,31,32)/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111662 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)c1ccc2C(CCc2c1)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C31H33N5O4S/c32-30(33)23-11-14-25-22(17-23)12-15-26(25)34-31(38)27-16-13-24-18-35(19-28(37)36(24)27)41(39,40)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-11,14,17,24,26-27,29H,12-13,15-16,18-19H2,(H3,32,33)(H,34,38)/t24-,26?,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072531 ((6S,8aS)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propiony...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C28H35N9O4S/c29-19(12-16-13-34-20-5-2-1-4-18(16)20)27(41)36-14-17-7-8-22(37(17)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-11,13,17,19,21-22,34H,3,6-9,12,14-15,29H2,(H,35,40)(H4,30,31,33)/t17-,19-,21?,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	75.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50107063 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1 Show InChI InChI=1S/C22H32N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H3,23,24)(H,25,30)/t18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111666 ((6S,8aS)-2-(3,3-Diphenyl-propionyl)-4-oxo-octahydr...) Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C30H38N6O3/c31-30(32)34-15-13-21(14-16-34)18-33-29(39)26-12-11-24-19-35(20-28(38)36(24)26)27(37)17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H3,31,32)(H,33,39)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072522 ((6S,8aS)-2-((S)-2-Hydroxy-2-phenyl-acetyl)-4-oxo-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)c1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072522 ((6S,8aS)-2-((S)-2-Hydroxy-2-phenyl-acetyl)-4-oxo-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)c1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair

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