Compile Data Set for Download or QSAR

Found 197 hits with Last Name = 'plummer' and Initial = 'js'   

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))	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 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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080924 (CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072736 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080911 (2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory concentration of the compound required against thrombin was determined				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080920 (CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1	PDB UniProtKB/SwissProt 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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50080895 (CHEMBL311198 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080916 (CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080908 (2-[(S)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...) Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080895 (CHEMBL311198 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080915 (2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...) Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080903 (CHEMBL83549 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc(Cl)cc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-24(11-13-26)19-28-33(46)40(15-4-8-23-6-2-1-3-7-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080905 (CHEMBL83681 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES COc1ccc(C[C@@H]2N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)C(=O)CN(CCCc3ccccc3)C2=O)cc1 Show InChI InChI=1S/C35H43N7O5S/c1-47-27-13-11-25(12-14-27)20-29-34(46)40(16-5-9-24-7-3-2-4-8-24)23-31(44)42(29)22-30(43)39-28(32(45)33-38-15-18-48-33)19-26-10-6-17-41(21-26)35(36)37/h2-4,7-8,11-15,18,26,28-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t26?,28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080913 ((S)-2-{2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propy...) Show SMILES CNC(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O Show InChI InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080918 (CHEMBL408553 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080930 (2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...) Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080896 (CHEMBL402843 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@@H](C)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N Show InChI InChI=1S/C28H37N7O4S/c1-19-27(39)33(12-5-9-20-7-3-2-4-8-20)18-24(37)35(19)17-23(36)32-22(25(38)26-31-11-14-40-26)15-21-10-6-13-34(16-21)28(29)30/h2-4,7-8,11,14,19,21-22H,5-6,9-10,12-13,15-18H2,1H3,(H3,29,30)(H,32,36)/t19-,21?,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080907 (CHEMBL311947 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](CC3CCCCC3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H47N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1,3-4,9-10,15,18,25-28H,2,5-8,11-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28-/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
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080917 (CHEMBL83001 | N-[(S)-2-Benzothiazol-2-yl-1-(1-carb...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nc3ccccc3s2)C1 Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1	PDB UniProtKB/SwissProt 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
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080904 (2-[(S)-2-Butyl-3,6-dioxo-4-(3-phenyl-propyl)-piper...) Show SMILES CCCC[C@@H]1N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)C(=O)CN(CCCc2ccccc2)C1=O Show InChI InChI=1S/C31H43N7O4S/c1-2-3-13-25-30(42)36(15-7-11-22-9-5-4-6-10-22)21-27(40)38(25)20-26(39)35-24(28(41)29-34-14-17-43-29)18-23-12-8-16-37(19-23)31(32)33/h4-6,9-10,14,17,23-25H,2-3,7-8,11-13,15-16,18-21H2,1H3,(H3,32,33)(H,35,39)/t23?,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080900 (CHEMBL84461 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](CCc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C35H43N7O4S/c36-35(37)41-19-8-14-27(22-41)21-28(32(45)33-38-17-20-47-33)39-30(43)23-42-29(16-15-26-11-5-2-6-12-26)34(46)40(24-31(42)44)18-7-13-25-9-3-1-4-10-25/h1-6,9-12,17,20,27-29H,7-8,13-16,18-19,21-24H2,(H3,36,37)(H,39,43)/t27?,28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080914 (2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCC2)C1 Show InChI InChI=1S/C35H47N7O4/c36-35(37)41-20-10-16-28(23-41)21-29(33(45)39-17-7-8-18-39)38-31(43)24-42-30(22-27-13-5-2-6-14-27)34(46)40(25-32(42)44)19-9-15-26-11-3-1-4-12-26/h1-6,11-14,28-30H,7-10,15-25H2,(H3,36,37)(H,38,43)/t28?,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080901 (CHEMBL84127 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES CN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@@H](Cc2ccc3ccccc3c2)C1=O Show InChI InChI=1S/C30H35N7O4S/c1-35-18-26(39)37(24(29(35)41)15-19-8-9-21-6-2-3-7-22(21)13-19)17-25(38)34-23(27(40)28-33-10-12-42-28)14-20-5-4-11-36(16-20)30(31)32/h2-3,6-10,12-13,20,23-24H,4-5,11,14-18H2,1H3,(H3,31,32)(H,34,38)/t20?,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080906 (CHEMBL316383 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES CC(C)C[C@@H]1N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)C(=O)CN(CCCc2ccccc2)C1=O Show InChI InChI=1S/C31H43N7O4S/c1-21(2)16-25-30(42)36(13-6-10-22-8-4-3-5-9-22)20-27(40)38(25)19-26(39)35-24(28(41)29-34-12-15-43-29)17-23-11-7-14-37(18-23)31(32)33/h3-5,8-9,12,15,21,23-25H,6-7,10-11,13-14,16-20H2,1-2H3,(H3,32,33)(H,35,39)/t23?,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	165	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080898 (2-[(S)-2-sec-Butyl-3,6-dioxo-4-(3-phenyl-propyl)-p...) Show SMILES CCC(C)[C@@H]1N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)C(=O)CN(CCCc2ccccc2)C1=O Show InChI InChI=1S/C31H43N7O4S/c1-3-21(2)27-30(42)36(14-7-11-22-9-5-4-6-10-22)20-26(40)38(27)19-25(39)35-24(28(41)29-34-13-16-43-29)17-23-12-8-15-37(18-23)31(32)33/h4-6,9-10,13,16,21,23-24,27H,3,7-8,11-12,14-15,17-20H2,1-2H3,(H3,32,33)(H,35,39)/t21?,23?,24-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080899 (CHEMBL309931 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2CC(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C27H35N7O4S/c28-27(29)33-12-5-9-20(15-33)14-21(25(38)26-30-10-13-39-26)31-22(35)16-34-18-23(36)32(17-24(34)37)11-4-8-19-6-2-1-3-7-19/h1-3,6-7,10,13,20-21H,4-5,8-9,11-12,14-18H2,(H3,28,29)(H,31,35)/t20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	495	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080912 (2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCCC2)C1 Show InChI InChI=1S/C36H49N7O4/c37-36(38)42-21-11-17-29(24-42)22-30(34(46)40-18-8-3-9-19-40)39-32(44)25-43-31(23-28-14-6-2-7-15-28)35(47)41(26-33(43)45)20-10-16-27-12-4-1-5-13-27/h1-2,4-7,12-15,29-31H,3,8-11,16-26H2,(H3,37,38)(H,39,44)/t29?,30-,31+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	825	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50072736 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Trypsin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072741 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCC(CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50217503 (CHEMBL352928) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)33-16-6-10-22(27(40)29-35-21-9-4-5-11-24(21)42-29)34-28(41)23-14-13-20-17-36(18-26(39)37(20)23)25(38)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18H2,(H,34,41)(H4,31,32,33)/t20-,22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50217503 (CHEMBL352928) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)33-16-6-10-22(27(40)29-35-21-9-4-5-11-24(21)42-29)34-28(41)23-14-13-20-17-36(18-26(39)37(20)23)25(38)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18H2,(H,34,41)(H4,31,32,33)/t20-,22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076017 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 Show InChI InChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Trypsin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50076012 ((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)c1nc2CCCc2s1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)32-15-5-9-21(26(39)28-34-20-8-4-10-23(20)41-28)33-27(40)22-13-12-19-16-35(17-25(38)36(19)22)24(37)14-11-18-6-2-1-3-7-18/h1-3,6-7,19,21-22H,4-5,8-17H2,(H,33,40)(H4,30,31,32)/t19-,21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50076022 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES Cc1nc(sc1CCO)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C29H39N7O5S/c1-18-23(13-15-37)42-28(33-18)26(40)21(8-5-14-32-29(30)31)34-27(41)22-11-10-20-16-35(17-25(39)36(20)22)24(38)12-9-19-6-3-2-4-7-19/h2-4,6-7,20-22,37H,5,8-17H2,1H3,(H,34,41)(H4,30,31,32)/t20-,21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50076023 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N5O4S/c27-13-5-4-8-20(24(34)26-28-14-15-36-26)29-25(35)21-11-10-19-16-30(17-23(33)31(19)21)22(32)12-9-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17,27H2,(H,29,35)/t19-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076022 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES Cc1nc(sc1CCO)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C29H39N7O5S/c1-18-23(13-15-37)42-28(33-18)26(40)21(8-5-14-32-29(30)31)34-27(41)22-11-10-20-16-35(17-25(39)36(20)22)24(38)12-9-19-6-3-2-4-7-19/h2-4,6-7,20-22,37H,5,8-17H2,1H3,(H,34,41)(H4,30,31,32)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50063698 (4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...) Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7] Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro for inhibition of purified bovine trypsin.				Bioorg Med Chem Lett 9: 815-20 (1999) BindingDB Entry DOI: 10.7270/Q29G5M0K
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076012 ((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)c1nc2CCCc2s1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)32-15-5-9-21(26(39)28-34-20-8-4-10-23(20)41-28)33-27(40)22-13-12-19-16-35(17-25(38)36(19)22)24(37)14-11-18-6-2-1-3-7-18/h1-3,6-7,19,21-22H,4-5,8-17H2,(H,33,40)(H4,30,31,32)/t19-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080924 (CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory concentration of the compound required against thrombin was determined				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50076015 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES Cc1csc(n1)C(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-16-39-26(31-17)24(37)20(8-5-13-30-27(28)29)32-25(38)21-11-10-19-14-33(15-23(36)34(19)21)22(35)12-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-21H,5,8-15H2,1H3,(H,32,38)(H4,28,29,30)/t19-,20?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072736 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072736 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50215301 (CHEMBL3349354) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@H](C(=O)c1nccs1)[C@@]1([H])CC[C@H](N)CC1 |wU:4.23,36.40,1.0,32.36,wD:24.26,(11.74,-.27,;11.55,-2.13,;13.01,-1.64,;13.92,-2.88,;13.02,-4.12,;11.56,-3.66,;10.22,-4.44,;10.22,-5.99,;8.88,-3.68,;8.88,-2.14,;10.2,-1.36,;7.54,-1.36,;7.54,.18,;6.2,-2.14,;4.87,-1.38,;3.54,-2.16,;2.2,-1.39,;.87,-2.16,;.87,-3.7,;2.2,-4.47,;3.54,-3.7,;13.5,-5.6,;12.49,-6.74,;15.02,-5.9,;15.5,-7.37,;17.01,-7.69,;18.04,-6.53,;17.5,-9.15,;16.6,-10.4,;17.52,-11.64,;18.97,-11.16,;18.97,-9.62,;14.43,-8.42,;13.98,-6.94,;12.91,-8.14,;11.93,-9.31,;12.45,-10.76,;11.46,-11.95,;13.97,-11.04,;14.96,-9.85,)| Show InChI InChI=1S/C28H35N5O4S/c29-20-9-7-19(8-10-20)25(26(36)28-30-14-15-38-28)31-27(37)22-12-11-21-16-32(17-24(35)33(21)22)23(34)13-6-18-4-2-1-3-5-18/h1-5,14-15,19-22,25H,6-13,16-17,29H2,(H,31,37)/t19-,20-,21-,22-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin(FIIa)				Bioorg Med Chem Lett 8: 3409-14 (1999) BindingDB Entry DOI: 10.7270/Q27943VV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076015 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES Cc1csc(n1)C(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-16-39-26(31-17)24(37)20(8-5-13-30-27(28)29)32-25(38)21-11-10-19-14-33(15-23(36)34(19)21)22(35)12-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-21H,5,8-15H2,1H3,(H,32,38)(H4,28,29,30)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of human Thrombin				Bioorg Med Chem Lett 9: 835-40 (1999) BindingDB Entry DOI: 10.7270/Q25Q4V8V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080895 (CHEMBL311198 | N-[(S)-1-(1-Carbamimidoyl-piperidin...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human thrombin				Bioorg Med Chem Lett 9: 2497-502 (1999) BindingDB Entry DOI: 10.7270/Q23T9GDD
					More data for this Ligand-Target Pair

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