Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50034512   

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))	BDBM50110025 (CHEMBL158405 | N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AM...) Show SMILES C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C21H27N5O5S/c1-14(20(28)24-11-15-7-9-17(10-8-15)19(22)23)25-21(29)18(12-27)26-32(30,31)13-16-5-3-2-4-6-16/h2-10,14,18,26-27H,11-13H2,1H3,(H3,22,23)(H,24,28)(H,25,29)/t14-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM23891 (3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...) Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C |r| Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50138670 (6-Carbamimidoyl-naphthalene-2-carboxylic acid phen...) Show SMILES NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50138662 (6-Carbamimidoyl-naphthalene-2-carboxylic acid (4-a...) Show SMILES NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1 Show InChI InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50138670 (6-Carbamimidoyl-naphthalene-2-carboxylic acid phen...) Show SMILES NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363658 (CHEMBL1945757) Show SMILES NC(=O)c1ccc2cc(ccc2c1)C(=O)Nc1ccc(cc1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H17F3N2O2/c26-25(27,28)21-3-1-2-16(14-21)15-8-10-22(11-9-15)30-24(32)20-7-5-17-12-19(23(29)31)6-4-18(17)13-20/h1-14H,(H2,29,31)(H,30,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50138678 (6-Carbamimidoyl-naphthalene-2-carboxylic acid (3,5...) Show SMILES COc1cc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc(OC)c1 Show InChI InChI=1S/C20H19N3O3/c1-25-17-9-16(10-18(11-17)26-2)23-20(24)15-6-4-12-7-14(19(21)22)5-3-13(12)8-15/h3-11H,1-2H3,(H3,21,22)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363657 (CHEMBL1945756) Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=O)cc1 Show InChI InChI=1S/C25H20N2O3/c1-30-23-4-2-3-17(15-23)16-9-11-22(12-10-16)27-25(29)21-8-6-18-13-20(24(26)28)7-5-19(18)14-21/h2-15H,1H3,(H2,26,28)(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50138662 (6-Carbamimidoyl-naphthalene-2-carboxylic acid (4-a...) Show SMILES NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1 Show InChI InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363660 (CHEMBL1945764) Show SMILES COC(=O)c1cccc(c1)-c1ccc(NC(=O)c2ccc3cc(OC)ccc3c2)cc1 Show InChI InChI=1S/C26H21NO4/c1-30-24-13-10-19-14-21(7-6-20(19)16-24)25(28)27-23-11-8-17(9-12-23)18-4-3-5-22(15-18)26(29)31-2/h3-16H,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363661 (CHEMBL1945765) Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2ccc3cc(OC)ccc3c2)cc1 Show InChI InChI=1S/C25H21NO3/c1-28-23-5-3-4-18(15-23)17-8-11-22(12-9-17)26-25(27)21-7-6-20-16-24(29-2)13-10-19(20)14-21/h3-16H,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363662 (CHEMBL1945766) Show SMILES COc1ccc2cc(ccc2c1)C(=O)Nc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C24H18N2O4/c1-30-23-12-9-18-13-20(6-5-19(18)15-23)24(27)25-21-10-7-16(8-11-21)17-3-2-4-22(14-17)26(28)29/h2-15H,1H3,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363663 (CHEMBL1945767) Show SMILES COc1ccc2cc(ccc2c1)C(=O)Nc1ccc(cc1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H18F3NO2/c1-31-23-12-9-18-13-20(6-5-19(18)15-23)24(30)29-22-10-7-16(8-11-22)17-3-2-4-21(14-17)25(26,27)28/h2-15H,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363664 (CHEMBL1945918) Show SMILES COC(=O)c1cccc(c1)-c1ccc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 Show InChI InChI=1S/C25H21NO5S/c1-30-23-12-8-20-16-24(13-9-19(20)15-23)32(28,29)26-22-10-6-17(7-11-22)18-4-3-5-21(14-18)25(27)31-2/h3-16,26H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363655 (CHEMBL1945236) Show SMILES NC(=N)c1ccc(\C=C2\N=C(OC2=O)c2ccccc2)cc1 |c:9| Show InChI InChI=1S/C17H13N3O2/c18-15(19)12-8-6-11(7-9-12)10-14-17(21)22-16(20-14)13-4-2-1-3-5-13/h1-10H,(H3,18,19)/b14-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50363656 (CHEMBL1945669) Show SMILES COC(=O)c1cccc(c1)-c1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=O)cc1 Show InChI InChI=1S/C26H20N2O4/c1-32-26(31)22-4-2-3-17(15-22)16-9-11-23(12-10-16)28-25(30)21-8-6-18-13-20(24(27)29)7-5-19(18)14-21/h2-15H,1H3,(H2,27,29)(H,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Antwerp Curated by ChEMBL					Assay Description Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...				Bioorg Med Chem 20: 1557-68 (2012) Article DOI: 10.1016/j.bmc.2011.12.040 BindingDB Entry DOI: 10.7270/Q2QR4XK1
					More data for this Ligand-Target Pair