Compile Data Set for Download or QSAR

Found 558 hits with Last Name = 'hwang' and Initial = 'sy'   

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))	BDBM50080882 (Benzamidrazone analogue | CHEMBL312244) Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1 |w:26.29| Show InChI InChI=1S/C27H33N5O4S/c1-32(22-5-3-4-6-22)27(33)25(15-18-7-9-19(10-8-18)26(28)30-29)31-37(34,35)24-14-12-20-16-23(36-2)13-11-21(20)17-24/h7-14,16-17,22,25,31H,3-6,15,29H2,1-2H3,(H2,28,30)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080879 (Benzamidrazone analogue | CHEMBL82057) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1 |w:19.21| Show InChI InChI=1S/C26H35N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h10-15,17,22,24,30H,2-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080885 (Benzamidrazone analogue | CHEMBL79304) Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1F)C(N)=NN)C(=O)N(C)C1CCCC1 |w:27.30| Show InChI InChI=1S/C27H32FN5O4S/c1-33(21-5-3-4-6-21)27(34)25(16-19-7-8-20(15-24(19)28)26(29)31-30)32-38(35,36)23-12-10-17-13-22(37-2)11-9-18(17)14-23/h7-15,21,25,32H,3-6,16,30H2,1-2H3,(H2,29,31)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080883 (Benzamidrazone analogue | CHEMBL310664) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1 |w:23.25| Show InChI InChI=1S/C25H35N5O3S/c1-3-6-18-11-15-22(16-12-18)34(32,33)29-23(25(31)30(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)28-27/h9-16,21,23,29H,3-8,17,27H2,1-2H3,(H2,26,28)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50069294 ((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21| Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50069294 ((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21| Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50069294 ((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21| Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085048 ((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...) Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1 Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to PPARgamma (unknown origin) by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2019.05.028 BindingDB Entry DOI: 10.7270/Q2930XSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50070780 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C25H30N4O4S2/c1-29(18-5-3-4-6-18)25(30)22(15-20-10-12-23(34-20)24(26)27)28-35(31,32)21-11-8-16-13-19(33-2)9-7-17(16)14-21/h7-14,18,22,28H,3-6,15H2,1-2H3,(H3,26,27)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080888 (Benzamidrazone analogue | CHEMBL84454) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1F)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1 |w:20.22| Show InChI InChI=1S/C26H34FN5O3S/c1-32(21-8-4-5-9-21)26(33)24(16-19-10-11-20(15-23(19)27)25(28)30-29)31-36(34,35)22-13-12-17-6-2-3-7-18(17)14-22/h10-15,21,24,31H,2-9,16,29H2,1H3,(H2,28,30)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070785 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C23H32N4O3S2/c1-3-6-16-9-12-19(13-10-16)32(29,30)26-20(15-18-11-14-21(31-18)22(24)25)23(28)27(2)17-7-4-5-8-17/h9-14,17,20,26H,3-8,15H2,1-2H3,(H3,24,25)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080886 (Benzamidrazone analogue | CHEMBL313296) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1F)C(N)=NN)C(=O)N(C)C1CCCC1 |w:24.26| Show InChI InChI=1S/C25H34FN5O3S/c1-3-6-17-9-13-21(14-10-17)35(33,34)30-23(25(32)31(2)20-7-4-5-8-20)16-18-11-12-19(15-22(18)26)24(27)29-28/h9-15,20,23,30H,3-8,16,28H2,1-2H3,(H2,27,29)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM28661 (2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...) Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to PPARdelta (unknown origin) by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2019.05.028 BindingDB Entry DOI: 10.7270/Q2930XSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50070782 ((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C25H34N4O3S/c1-3-6-18-11-15-22(16-12-18)33(31,32)28-23(25(30)29(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)27/h9-16,21,23,28H,3-8,17H2,1-2H3,(H3,26,27)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080884 (Benzamidrazone analogue | CHEMBL314189) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(C(N)=NN)c(F)c1)NS(=O)(=O)c1ccc2CCCCc2c1 |w:17.18| Show InChI InChI=1S/C26H34FN5O3S/c1-32(20-8-4-5-9-20)26(33)24(15-17-10-13-22(23(27)14-17)25(28)30-29)31-36(34,35)21-12-11-18-6-2-3-7-19(18)16-21/h10-14,16,20,24,31H,2-9,15,29H2,1H3,(H2,28,30)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085048 ((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...) Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1 Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085048 ((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...) Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1 Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2021.116564 BindingDB Entry DOI: 10.7270/Q29G5RSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Bos taurus (Bovine))	BDBM50291355 (1-[3-[4-amino(amineimino)methylphenyl]-2-(2-anthry...) Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0| Show InChI InChI=1S/C30H33N5O3S/c31-29(33-32)22-11-9-21(10-12-22)17-28(30(36)35-15-5-1-2-6-16-35)34-39(37,38)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,34H,1-2,5-6,15-17,32H2,(H2,31,33)/t28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50069294 ((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21| Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against bovine thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50099491 (2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...) Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to PPARalpha (unknown origin) by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2019.05.028 BindingDB Entry DOI: 10.7270/Q2930XSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Bos taurus (Bovine))	BDBM50069297 (1-[3-[4-amino(amineimino)methylphenyl]-2-(2-naphth...) Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0| Show InChI InChI=1S/C26H31N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,30H,1-2,5-6,15-17,28H2,(H2,27,29)/t24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080880 (Benzamidrazone analogue | CHEMBL312011) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(C(N)=NN)c(F)c1)C(=O)N(C)C1CCCC1 |w:21.22| Show InChI InChI=1S/C25H34FN5O3S/c1-3-6-17-9-12-20(13-10-17)35(33,34)30-23(25(32)31(2)19-7-4-5-8-19)16-18-11-14-21(22(26)15-18)24(27)29-28/h9-15,19,23,30H,3-8,16,28H2,1-2H3,(H2,27,29)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080881 (Benzamidrazone analogue | CHEMBL82072) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1F)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22| Show InChI InChI=1S/C26H30FN5O3S/c1-32(21-8-4-5-9-21)26(33)24(16-19-10-11-20(15-23(19)27)25(28)30-29)31-36(34,35)22-13-12-17-6-2-3-7-18(17)14-22/h2-3,6-7,10-15,21,24,31H,4-5,8-9,16,29H2,1H3,(H2,28,30)/t24-/m0/s1	PDB UniProtKB/SwissProt 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
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070784 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C24H28N4O3S2/c1-28(18-8-4-5-9-18)24(29)21(15-19-11-13-22(32-19)23(25)26)27-33(30,31)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,27H,4-5,8-9,15H2,1H3,(H3,25,26)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50069292 (CHEMBL156082 | N-ethyl-N-cyclopentyl-3-(4-hydrazon...) Show SMILES CCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22| Show InChI InChI=1S/C27H33N5O3S/c1-2-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-4-8-22(20)18-24/h3-4,7-8,11-16,18,23,25,31H,2,5-6,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against bovine thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076722 ((S)-5-(4-Methylamino-phenyl)-2-(5,6,7,8-tetrahydro...) Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2CCCCc2c1)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C28H35N3O3S/c1-29-24-17-14-21(15-18-24)8-7-13-27(28(32)31(2)25-11-5-6-12-25)30-35(33,34)26-19-16-22-9-3-4-10-23(22)20-26/h14-20,25,27,29-30H,3-6,9-13H2,1-2H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibition of human thrombin				Bioorg Med Chem Lett 9: 1013-8 (1999) BindingDB Entry DOI: 10.7270/Q298866C
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080887 (Benzamidrazone analogue | CHEMBL83205) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(C(N)=NN)c(F)c1)NS(=O)(=O)c1ccc2ccccc2c1 |w:17.18| Show InChI InChI=1S/C26H30FN5O3S/c1-32(20-8-4-5-9-20)26(33)24(15-17-10-13-22(23(27)14-17)25(28)30-29)31-36(34,35)21-12-11-18-6-2-3-7-19(18)16-21/h2-3,6-7,10-14,16,20,24,31H,4-5,8-9,15,29H2,1H3,(H2,28,30)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibitory constant of the compound against human thrombin was determined in vitro.				Bioorg Med Chem Lett 9: 2483-6 (1999) BindingDB Entry DOI: 10.7270/Q2CC0ZW2
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50037996 (1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...) Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50070783 ((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H30N4O3S/c1-30(22-8-4-5-9-22)26(31)24(16-18-10-12-20(13-11-18)25(27)28)29-34(32,33)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,29H,4-5,8-9,16H2,1H3,(H3,27,28)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076730 ((S)-5-(4-Methylamino-phenyl)-2-(4-propyl-benzenesu...) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](CC#Cc1ccc(NC)cc1)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/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
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibition of human thrombin				Bioorg Med Chem Lett 9: 1013-8 (1999) BindingDB Entry DOI: 10.7270/Q298866C
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076724 ((S)-5-(4-Methylamino-phenyl)-2-(naphthalene-2-sulf...) Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C28H31N3O3S/c1-29-24-17-14-21(15-18-24)8-7-13-27(28(32)31(2)25-11-5-6-12-25)30-35(33,34)26-19-16-22-9-3-4-10-23(22)20-26/h3-4,9-10,14-20,25,27,29-30H,5-6,11-13H2,1-2H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibition of human thrombin				Bioorg Med Chem Lett 9: 1013-8 (1999) BindingDB Entry DOI: 10.7270/Q298866C
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50291363 (CHEMBL354307 | N-[(R)-2-Azepan-1-yl-1-(4-carbamimi...) Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 Show InChI InChI=1S/C28H33N5O4S/c29-27(30)22-11-9-20(10-12-22)17-25(28(35)33-15-5-1-2-6-16-33)32-26(34)19-31-38(36,37)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,31H,1-2,5-6,15-17,19H2,(H3,29,30)(H,32,34)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076725 ((S)-2-(6-Methoxy-naphthalene-2-sulfonylamino)-5-(4...) Show SMILES CNc1ccc(cc1)C#CC[C@H](NS(=O)(=O)c1ccc2cc(OC)ccc2c1)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C29H33N3O4S/c1-30-24-15-11-21(12-16-24)7-6-10-28(29(33)32(2)25-8-4-5-9-25)31-37(34,35)27-18-14-22-19-26(36-3)17-13-23(22)20-27/h11-20,25,28,30-31H,4-5,8-10H2,1-3H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibition of human thrombin				Bioorg Med Chem Lett 9: 1013-8 (1999) BindingDB Entry DOI: 10.7270/Q298866C
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076723 ((S)-5-(3-Amino-4-methylamino-phenyl)-2-(naphthalen...) Show SMILES CNc1ccc(cc1N)C#CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C28H32N4O3S/c1-30-26-17-14-20(18-25(26)29)8-7-13-27(28(33)32(2)23-11-5-6-12-23)31-36(34,35)24-16-15-21-9-3-4-10-22(21)19-24/h3-4,9-10,14-19,23,27,30-31H,5-6,11-13,29H2,1-2H3/t27-/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
Biotech Research Institute Curated by ChEMBL					Assay Description Inhibition of human thrombin				Bioorg Med Chem Lett 9: 1013-8 (1999) BindingDB Entry DOI: 10.7270/Q298866C
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50069293 (CHEMBL440188 | N-methyl-N-n-butyl-3-(4-hydrazonofo...) Show SMILES CCCCN(C)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:18.19| Show InChI InChI=1S/C25H31N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23,29H,3-4,15-16,27H2,1-2H3,(H2,26,28)/t23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against bovine thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50291361 (4-[(S)-3-Azepan-1-yl-2-(naphthalene-2-sulfonylamin...) Show SMILES CN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0| Show InChI InChI=1S/C27H32N4O3S/c1-29-26(28)22-12-10-20(11-13-22)18-25(27(32)31-16-6-2-3-7-17-31)30-35(33,34)24-15-14-21-8-4-5-9-23(21)19-24/h4-5,8-15,19,25,30H,2-3,6-7,16-18H2,1H3,(H2,28,29)/t25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50291357 (4-[(S)-2-(Anthracene-2-sulfonylamino)-3-azepan-1-y...) Show SMILES NC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1 Show InChI InChI=1S/C30H32N4O3S/c31-29(32)22-11-9-21(10-12-22)17-28(30(35)34-15-5-1-2-6-16-34)33-38(36,37)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,33H,1-2,5-6,15-17H2,(H3,31,32)/t28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50291358 (4-[(S)-3-Azepan-1-yl-2-(naphthalene-2-sulfonylamin...) Show SMILES NC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 Show InChI InChI=1S/C26H30N4O3S/c27-25(28)21-11-9-19(10-12-21)17-24(26(31)30-15-5-1-2-6-16-30)29-34(32,33)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,29H,1-2,5-6,15-17H2,(H3,27,28)/t24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory effect against bovine thrombin				Bioorg Med Chem Lett 7: 769-774 (1997) Article DOI: 10.1016/S0960-894X(97)00115-7 BindingDB Entry DOI: 10.7270/Q2B27V9F
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070781 (1N-cyclopentyl-1N-methyl-3-[5-amino(aminoimino)met...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:18.20| Show InChI InChI=1S/C24H29N5O3S2/c1-29(18-8-4-5-9-18)24(30)21(15-19-11-13-22(33-19)23(25)27-26)28-34(31,32)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,28H,4-5,8-9,15,26H2,1H3,(H2,25,27)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	91	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50069296 (CHEMBL347371 | N-(n-propyl)-N-cyclopentyl-3-(4-hyd...) Show SMILES CCCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:21.23| Show InChI InChI=1S/C28H35N5O3S/c1-2-17-33(24-9-5-6-10-24)28(34)26(18-20-11-13-22(14-12-20)27(29)31-30)32-37(35,36)25-16-15-21-7-3-4-8-23(21)19-25/h3-4,7-8,11-16,19,24,26,32H,2,5-6,9-10,17-18,30H2,1H3,(H2,29,31)/t26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against bovine thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrat...				ACS Med Chem Lett 8: 215-220 (2017) Article DOI: 10.1021/acsmedchemlett.6b00441 BindingDB Entry DOI: 10.7270/Q2V98B7S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/a
University of Michigan					Assay Description Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-protein thioesterase 2 [P86Q] (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/a
University of Michigan					Assay Description Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease 1 (Bos taurus (bovine))	BDBM50070780 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C25H30N4O4S2/c1-29(18-5-3-4-6-18)25(30)22(15-20-10-12-23(34-20)24(26)27)28-35(31,32)21-11-8-16-13-19(33-2)9-7-17(16)14-21/h7-14,18,22,28H,3-6,15H2,1-2H3,(H3,26,27)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	134	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against bovine trypsin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50070785 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(s1)C(N)=N)C(=O)N(C)C1CCCC1 Show InChI InChI=1S/C23H32N4O3S2/c1-3-6-16-9-12-19(13-10-16)32(29,30)26-20(15-18-11-14-21(31-18)22(24)25)23(28)27(2)17-7-4-5-8-17/h9-14,17,20,26H,3-8,15H2,1-2H3,(H3,24,25)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against bovine trypsin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50069298 (CHEMBL434678 | N-methyl-N-cyclohexyl-3-(4-hydrazon...) Show SMILES CN(C1CCCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22| Show InChI InChI=1S/C27H33N5O3S/c1-32(23-9-3-2-4-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-5-6-8-22(20)18-24/h5-8,11-16,18,23,25,31H,2-4,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against bovine thrombin				Bioorg Med Chem Lett 8: 631-4 (1999) BindingDB Entry DOI: 10.7270/Q2CR5SHR
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50070784 ((S)-3-(5-Carbamimidoyl-thiophen-2-yl)-N-cyclopenty...) Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(s1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C24H28N4O3S2/c1-28(18-8-4-5-9-18)24(29)21(15-19-11-13-22(32-19)23(25)26)27-33(30,31)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,27H,4-5,8-9,15H2,1H3,(H3,25,26)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	153	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biotech Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against bovine trypsin				Bioorg Med Chem Lett 8: 1683-6 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N5D
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 1 [I75L,S82A,Q83P,R149H,A150R,S151A] (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/a
University of Michigan					Assay Description Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 2 [M178L] (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	6.5	n/a
University of Michigan					Assay Description Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50085045 (5-((4-((6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-...) Show SMILES Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1O Show InChI InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,26-27H,9-12H2,1-4H3,(H,25,28)	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	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2021.116564 BindingDB Entry DOI: 10.7270/Q29G5RSJ
					More data for this Ligand-Target Pair

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