Compile Data Set for Download or QSAR

Found 414 hits with Last Name = 'lyle' and Initial = 'ta'   

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))	BDBM50292202 (CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00100	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292203 (CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7| Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172842 (CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1 Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172826 (CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1 Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292196 (CHEMBL195366 | N-(2-Aminomethyl-5-chloro-benzyl)-2...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-] Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,29H,11-14,26H2,(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50123490 (CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0420	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 constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292200 (2-[3-Chloro-6-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES ON1C(CCC(Cl)=C1CC(=O)NCc1cc(Cl)ccc1-n1cncn1)=NCC(F)(F)c1ccccn1 |w:25.28,c:6| Show InChI InChI=1S/C23H21Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-4,6,8-9,13-14,36H,5,7,10-12H2,(H,30,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172829 (CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1 Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0600	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172841 ((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...) Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0700	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172839 (CHEMBL197668 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1 Show InChI InChI=1S/C23H17ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h1-10,13-14,29H,11-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0800	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292189 (2-[2-(3-Chloro-benzylamino)-2-hydroxy-ethyl]-6-(2,...) Show SMILES OC(Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N)NCc1cccc(Cl)c1 Show InChI InChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126304 (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)NCc2cc(Cl)ccc2Cl)c1=O Show InChI InChI=1S/C20H16Cl3F2N5O3/c21-13-4-5-14(22)12(7-13)8-26-17(31)10-29-16(23)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0870	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 activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056772 ((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...) Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C1CCC(N)CC1)C(=O)C(=O)NC |wU:16.18,20.21,wD:2.1,(5.3,-14.61,;6.8,-15.03,;7.89,-13.94,;6.56,-13.17,;6.56,-11.63,;7.89,-10.85,;7.89,-9.32,;6.56,-8.55,;5.21,-9.32,;5.23,-10.86,;9.43,-14.1,;10.06,-15.5,;10.34,-12.86,;9.87,-11.39,;11.11,-10.48,;12.35,-11.39,;11.88,-12.86,;12.79,-14.1,;12.16,-15.5,;14.31,-13.94,;14.94,-12.54,;14.54,-11.04,;15.73,-9.71,;14.4,-8.06,;14.43,-6.61,;15,-5.16,;13.24,-7.94,;14.52,-9.5,;16.43,-12.93,;17.51,-11.84,;16.82,-14.42,;15.73,-15.5,;18.3,-14.82,;19.4,-13.73,)| 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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of the compound against human thrombin was determined				Bioorg Med Chem Lett 7: 67-72 (1997) Article DOI: 10.1016/S0960-894X(96)00583-5 BindingDB Entry DOI: 10.7270/Q2639PQM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50123504 (CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...) Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172831 (CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1 Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292201 (CHEMBL372367 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES ON1C(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)=CCCC1=NCC(F)(F)c1ccccn1 |w:24.27,c:21| Show InChI InChI=1S/C22H21ClF2N8O2/c23-16-7-8-18(32-14-29-30-31-32)15(10-16)12-27-21(34)11-17-4-3-6-20(33(17)35)28-13-22(24,25)19-5-1-2-9-26-19/h1-2,4-5,7-10,14,35H,3,6,11-13H2,(H,27,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172845 ((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...) Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126303 (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)NCc2cc(Cl)ccc2F)c1=O Show InChI InChI=1S/C20H16Cl2F3N5O3/c21-13-4-5-14(23)12(7-13)8-26-17(31)10-29-16(22)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126309 (CHEMBL29744 | N-(3-Bromo-benzyl)-2-{6-chloro-3-[2,...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Br)c2)c1=O Show InChI InChI=1S/C20H17BrClF2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.190	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 activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486093 (CHEMBL2203889) Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N3CC(C3)OCCC\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:28| Show InChI InChI=1S/C43H56N6O10S/c1-4-28-22-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-19-29-25-49(34)40(51)38(26-12-8-6-9-13-26)45-42(53)48-23-30(24-48)58-17-11-7-10-14-27-18-32-33(20-35(27)56-3)44-37(57-5-2)21-36(32)59-29/h4,10,14,18,20-21,26,28-31,34,38H,1,5-9,11-13,15-17,19,22-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/b14-10+/t28-,29-,34+,38+,43-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292187 (2-[3-Cyano-6-(2,2-difluoro-2-pyridin-2-yl-ethylami...) Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1ncccc1-n1cncn1)=NCC(F)(F)c1ccccn1 |w:25.28,c:7| Show InChI InChI=1S/C23H21F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-5,8-9,14-15,36H,6-7,10,12-13H2,(H,30,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172832 (2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...) Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126300 (CHEMBL25845 | N-(3-Chloro-benzyl)-2-{6-chloro-3-[2...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O Show InChI InChI=1S/C20H17Cl2F2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.260	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 activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					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))	BDBM50123496 (CHEMBL143138 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O Show InChI InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-8-17-5-3-4-9-23-17)21(30)28(14)13-19(29)25-12-16-6-7-18(22)27-15(16)2/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)	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 Inhibitory constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					More data for this Ligand-Target Pair
Tissue-type plasminogen activator (Homo sapiens (Human))	BDBM50172853 (CHEMBL439678 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...) Show SMILES Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1 Show InChI InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.290	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 constant of the compound against tissue plasminogen activator				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172852 (CHEMBL196315 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1 Show InChI InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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 Inhibitory constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50067795 (CHEMBL138855 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...) Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C23H28N6O2/c1-15-11-20(24)28-17(3)19(15)13-26-21(30)14-29-16(2)12-27-22(23(29)31)25-10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,24,28)(H,25,27)(H,26,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.350	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 activity of the compound against thrombin (IIa) was determined				J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50123486 (2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylami...) Show SMILES Cc1ccnc(CNC(=O)Cn2c(cnc(NCC(F)(F)c3ccccn3)c2=O)C#N)c1F Show InChI InChI=1S/C21H18F3N7O2/c1-13-5-7-26-15(18(13)22)10-28-17(32)11-31-14(8-25)9-29-19(20(31)33)30-12-21(23,24)16-4-2-3-6-27-16/h2-7,9H,10-12H2,1H3,(H,28,32)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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 constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486108 (CHEMBL2203884) Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64| Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28+,29-,33+,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	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 Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292195 (CHEMBL373270 | N-(2-Aminomethyl-benzyl)-2-[3-chlor...) Show SMILES NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,29H,11-14,26H2,(H,28,31)	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 Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292192 (1-(3-Chloro-benzylamino)-2-[3-chloro-6-(2,2-difluo...) Show SMILES OC(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cccc(Cl)c1 Show InChI InChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.420	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292186 (CHEMBL197464 | N-[2-((R)-1-Amino-ethyl)-5-chloro-b...) Show SMILES C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] Show InChI InChI=1S/C23H23Cl2F2N5O2/c1-14(28)17-6-5-16(24)10-15(17)12-30-22(33)11-19-18(25)7-8-21(32(19)34)31-13-23(26,27)20-4-2-3-9-29-20/h2-10,14,31H,11-13,28H2,1H3,(H,30,33)/t14-/m1/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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292205 (CHEMBL195313 | N-[1-(2-Aminomethyl-5-chloro-phenyl...) Show SMILES NCc1ccc(Cl)cc1C(CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] Show InChI InChI=1S/C23H23Cl2F2N5O3/c24-15-5-4-14(11-28)16(9-15)18(12-33)31-22(34)10-19-17(25)6-7-21(32(19)35)30-13-23(26,27)20-3-1-2-8-29-20/h1-9,18,30,33H,10-13,28H2,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.480	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 against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)	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 Inhibitory activity of the compound against thrombin (IIa) was determined				J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0
					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))	BDBM50172830 (CHEMBL370396 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 Show InChI InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.520	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 constant against thrombin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50067798 (CHEMBL336438 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES C[C@H](Cc1ccccc1)Nc1ncc(C)n(CC(=O)NCc2ccc(N)nc2C)c1=O Show InChI InChI=1S/C23H28N6O2/c1-15(11-18-7-5-4-6-8-18)27-22-23(31)29(16(2)12-26-22)14-21(30)25-13-19-9-10-20(24)28-17(19)3/h4-10,12,15H,11,13-14H2,1-3H3,(H2,24,28)(H,25,30)(H,26,27)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.520	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 activity of the compound against thrombin (IIa) was determined				J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50123479 (CHEMBL143008 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2cccnc2)c1=O Show InChI InChI=1S/C21H25N7O2/c1-14-10-26-20(24-9-7-16-4-3-8-23-11-16)21(30)28(14)13-19(29)25-12-17-5-6-18(22)27-15(17)2/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.540	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 constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					More data for this Ligand-Target Pair
Serine protease 1/Trypsin-2 (Homo sapiens (Human))	BDBM50172845 ((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...) Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	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 constant against trypsin				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486111 (CHEMBL2203888) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC(CC1)OCCC\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.51,51.58,1.0,wD:49.54,8.44,t:24,(15.72,-7.19,;15.19,-8.98,;16.74,-8.96,;17.23,-10.43,;15.99,-11.35,;14.73,-10.45,;16.03,-12.89,;17.38,-13.63,;14.7,-13.69,;13.35,-12.94,;11.84,-15.21,;11.85,-16.54,;10.18,-15.2,;8.88,-16.01,;7.52,-15.29,;7.46,-13.75,;8.76,-12.92,;10.12,-13.66,;6.09,-13.03,;6.03,-11.49,;7.34,-10.67,;7.27,-9.13,;8.57,-8.31,;8.51,-6.78,;9.83,-5.96,;11.19,-6.69,;12.5,-5.86,;13.85,-6.58,;13.91,-8.13,;15.17,-5.76,;15.1,-4.21,;16.4,-3.38,;17.76,-4.1,;19.08,-3.28,;13.74,-3.51,;12.43,-4.32,;11.08,-3.6,;9.77,-4.42,;8.41,-3.69,;8.37,-2.15,;14.74,-15.23,;13.43,-16.03,;13.46,-17.56,;14.81,-18.3,;16.13,-17.5,;16.1,-15.96,;18.57,-11.17,;19.9,-10.37,;18.6,-12.71,;19.96,-13.45,;21.3,-14.2,;19.99,-15,;21.25,-15.86,;21.22,-17.4,;21.28,-12.66,;21.24,-11.12,;22.62,-13.41,;23.92,-12.59,;25.47,-12.55,;24.72,-13.9,;23.89,-11.05,;24.63,-9.69,;23.08,-9.74,)| Show InChI InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	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 HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486101 (CHEMBL2203879) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O11S/c1-4-27-20-42(27,40(50)46-59(52,53)29-14-15-29)45-38(48)32-17-28-21-47(32)39(49)37(24-10-7-6-8-11-24)44-41(51)58-35-23-55-22-26(35)13-9-12-25-16-30-31(18-33(25)54-3)43-36(56-5-2)19-34(30)57-28/h4,9,12,16,18-19,24,26-29,32,35,37H,1,5-8,10-11,13-15,17,20-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b12-9+/t26-,27-,28-,32+,35-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	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 HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50172842 (CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1 Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.75	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 constant against human Coagulation factor Xa				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50172852 (CHEMBL196315 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...) Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1 Show InChI InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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 Inhibitory constant against human Coagulation factor Xa				Bioorg Med Chem Lett 15: 4411-6 (2005) Article DOI: 10.1016/j.bmcl.2005.07.022 BindingDB Entry DOI: 10.7270/Q22Z153P
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126295 (2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...) Show SMILES Cc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1 Show InChI InChI=1S/C21H20ClF2N5O3/c1-14-5-4-6-15(9-14)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-7-2-3-8-29(16)32/h2-9,11H,10,12-13H2,1H3,(H,25,30)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	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 activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					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 constant against thrombin (IIa)				J Med Chem 46: 461-73 (2003) Article DOI: 10.1021/jm020311f BindingDB Entry DOI: 10.7270/Q2W958J5
					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	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 Inhibition of Thrombin				Bioorg Med Chem Lett 13: 795-8 (2003) BindingDB Entry DOI: 10.7270/Q29C6WSJ
					More data for this Ligand-Target Pair
Genome polyprotein (Hepacivirus C)	BDBM50486103 (CHEMBL2203874) Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23| Show InChI InChI=1S/C42H53N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)29-16-17-29)45-38(48)32-19-28-23-47(32)39(49)37(25-10-6-7-11-25)44-41(51)57-33-15-9-13-24(33)12-8-14-26-18-30-31(20-34(26)54-3)43-36(55-5-2)21-35(30)56-28/h4,8,14,18,20-21,24-25,27-29,32-33,37H,1,5-7,9-13,15-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b14-8+/t24-,27-,28-,32+,33-,37+,42-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	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 Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 7207-13 (2012) Article DOI: 10.1016/j.bmcl.2012.09.061 BindingDB Entry DOI: 10.7270/Q28D0041
					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 activity of the compound against thrombin (IIa) was determined				J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50126294 (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)NCc2c(F)cccc2F)c1=O Show InChI InChI=1S/C20H16ClF4N5O3/c21-16-9-27-18(28-11-20(24,25)15-6-1-2-7-30(15)33)19(32)29(16)10-17(31)26-8-12-13(22)4-3-5-14(12)23/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.850	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 activity against human thrombin				Bioorg Med Chem Lett 13: 1353-7 (2003) BindingDB Entry DOI: 10.7270/Q2833RC9
					More data for this Ligand-Target Pair

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