Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50035038   

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))	BDBM50075822 ((S)-N-[1-(1-Amino-isoquinolin-6-ylmethyl)-2-oxo-2-...) Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C35H47N5O7S/c1-21-17-29(46-7)22(2)23(3)31(21)48(44,45)39-27(20-30(41)47-35(4,5)6)33(42)38-28(34(43)40-15-9-8-10-16-40)19-24-11-12-26-25(18-24)13-14-37-32(26)36/h11-14,17-18,27-28,39H,8-10,15-16,19-20H2,1-7H3,(H2,36,37)(H,38,42)/t27-,28?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	169	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against trypsin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50075824 (Aminoisoquinoline derivative | CHEMBL351865) Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NNC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C32H42N6O5S/c1-19-20(2)28(21(3)24-11-13-32(4,5)43-27(19)24)44(41,42)37-36-31(40)35-26(30(39)38-15-7-6-8-16-38)18-22-9-10-25-23(17-22)12-14-34-29(25)33/h9-10,12,14,17,26,37H,6-8,11,13,15-16,18H2,1-5H3,(H2,33,34)(H2,35,36,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075826 (CHEMBL350114 | N-[1-(1-Amino-isoquinolin-6-ylmethy...) Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NCC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C33H43N5O5S/c1-20-21(2)30(22(3)25-11-13-33(4,5)43-29(20)25)44(41,42)36-19-28(39)37-27(32(40)38-15-7-6-8-16-38)18-23-9-10-26-24(17-23)12-14-35-31(26)34/h9-10,12,14,17,27,36H,6-8,11,13,15-16,18-19H2,1-5H3,(H2,34,35)(H,37,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075823 (CHEMBL159435 | N-[1-(1-Amino-isoquinolin-6-ylmethy...) Show SMILES Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12 Show InChI InChI=1S/C29H31N5O4S/c30-28-25-11-8-20(16-23(25)12-13-31-28)17-26(29(36)34-14-4-1-5-15-34)33-27(35)19-32-39(37,38)24-10-9-21-6-2-3-7-22(21)18-24/h2-3,6-13,16,18,26,32H,1,4-5,14-15,17,19H2,(H2,30,31)(H,33,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50075823 (CHEMBL159435 | N-[1-(1-Amino-isoquinolin-6-ylmethy...) Show SMILES Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12 Show InChI InChI=1S/C29H31N5O4S/c30-28-25-11-8-20(16-23(25)12-13-31-28)17-26(29(36)34-14-4-1-5-15-34)33-27(35)19-32-39(37,38)24-10-9-21-6-2-3-7-22(21)18-24/h2-3,6-13,16,18,26,32H,1,4-5,14-15,17,19H2,(H2,30,31)(H,33,35)	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	2.55E+5	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against trypsin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075825 (CHEMBL162185 | N-[1-(1-Amino-isoquinolin-6-ylmethy...) Show SMILES Cc1ccc(cc1)S(=O)(=O)NCC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C26H31N5O4S/c1-18-5-8-21(9-6-18)36(34,35)29-17-24(32)30-23(26(33)31-13-3-2-4-14-31)16-19-7-10-22-20(15-19)11-12-28-25(22)27/h5-12,15,23,29H,2-4,13-14,16-17H2,1H3,(H2,27,28)(H,30,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.57E+5	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against thrombin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50075822 ((S)-N-[1-(1-Amino-isoquinolin-6-ylmethyl)-2-oxo-2-...) Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C35H47N5O7S/c1-21-17-29(46-7)22(2)23(3)31(21)48(44,45)39-27(20-30(41)47-35(4,5)6)33(42)38-28(34(43)40-15-9-8-10-16-40)19-24-11-12-26-25(18-24)13-14-37-32(26)36/h11-14,17-18,27-28,39H,8-10,15-16,19-20H2,1-7H3,(H2,36,37)(H,38,42)/t27-,28?/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	3.78E+5	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against trypsin				Bioorg Med Chem Lett 9: 685-90 (1999) BindingDB Entry DOI: 10.7270/Q2KK9C89
					More data for this Ligand-Target Pair