Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50011881   

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
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
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))	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))	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
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))	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
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
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
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
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
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
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
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))	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
Coagulation factor X (Homo sapiens (Human))	BDBM50111664 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES Nc1ncc(CCNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)[nH]1 Show InChI InChI=1S/C26H30N6O4S/c27-26-29-15-20(30-26)13-14-28-25(34)22-12-11-21-16-31(17-23(33)32(21)22)37(35,36)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15,21-22,24H,11-14,16-17H2,(H,28,34)(H3,27,29,30)/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	135	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))	BDBM50107066 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)CC1 Show InChI InChI=1S/C24H34N6O3/c25-24(26)28-12-10-18(11-13-28)14-27-23(33)20-8-7-19-15-29(16-22(32)30(19)20)21(31)9-6-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H3,25,26)(H,27,33)/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	180	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