Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50008114   

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))	BDBM50070791 (4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium | CH...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1 Show InChI InChI=1S/C25H22N2O/c26-23-15-17-27(18-16-23)19-20-11-13-24(14-12-20)28-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,25-26H,19H2/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070787 (4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridi...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1 Show InChI InChI=1S/C27H26N2O/c28-25-17-19-29(20-18-25)21-23-11-14-26(15-12-23)30-27(24-9-5-2-6-10-24)16-13-22-7-3-1-4-8-22/h1-12,14-15,17-20,27-28H,13,16,21H2/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070786 (4-Amino-1-(4-benzyloxy-benzyl)-pyridinium | CHEMBL...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C19H18N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-13,20H,14-15H2/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070793 ((4-Benzhydryloxy-benzyl)-pyridin-4-yl-amine | CHEM...) Show SMILES C(Nc1ccncc1)c1ccc(OC(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C25H22N2O/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)28-24-13-11-20(12-14-24)19-27-23-15-17-26-18-16-23/h1-18,25H,19H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070790 ((4-Benzyloxy-benzyl)-pyridin-4-yl-amine | CHEMBL47...) Show SMILES C(Nc1ccncc1)c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C19H18N2O/c1-2-4-17(5-3-1)15-22-19-8-6-16(7-9-19)14-21-18-10-12-20-13-11-18/h1-13H,14-15H2,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070788 (CHEMBL48029 | N-(4-(benzyloxy)phenethyl)pyridin-4-...) Show SMILES C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccncc1 Show InChI InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070792 (4-(4-Benzyloxy-benzyl)-phenylamine | CHEMBL45648) Show SMILES Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C20H19NO/c21-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)22-15-18-4-2-1-3-5-18/h1-13H,14-15,21H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070792 (4-(4-Benzyloxy-benzyl)-phenylamine | CHEMBL45648) Show SMILES Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C20H19NO/c21-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)22-15-18-4-2-1-3-5-18/h1-13H,14-15,21H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070787 (4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridi...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1 Show InChI InChI=1S/C27H26N2O/c28-25-17-19-29(20-18-25)21-23-11-14-26(15-12-23)30-27(24-9-5-2-6-10-24)16-13-22-7-3-1-4-8-22/h1-12,14-15,17-20,27-28H,13,16,21H2/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070786 (4-Amino-1-(4-benzyloxy-benzyl)-pyridinium | CHEMBL...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OCc3ccccc3)cc2)cc1 Show InChI InChI=1S/C19H18N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-13,20H,14-15H2/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070793 ((4-Benzhydryloxy-benzyl)-pyridin-4-yl-amine | CHEM...) Show SMILES C(Nc1ccncc1)c1ccc(OC(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C25H22N2O/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)28-24-13-11-20(12-14-24)19-27-23-15-17-26-18-16-23/h1-18,25H,19H2,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070790 ((4-Benzyloxy-benzyl)-pyridin-4-yl-amine | CHEMBL47...) Show SMILES C(Nc1ccncc1)c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C19H18N2O/c1-2-4-17(5-3-1)15-22-19-8-6-16(7-9-19)14-21-18-10-12-20-13-11-18/h1-13H,14-15H2,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.33E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070789 (1-(4-Benzyloxy-benzyl)-pyridinium | CHEMBL296280) Show SMILES C(Oc1ccc(C[n+]2ccccc2)cc1)c1ccccc1 Show InChI InChI=1S/C19H18NO/c1-3-7-18(8-4-1)16-21-19-11-9-17(10-12-19)15-20-13-5-2-6-14-20/h1-14H,15-16H2/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070791 (4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium | CH...) Show SMILES [NH2+]=c1ccn(Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1 Show InChI InChI=1S/C25H22N2O/c26-23-15-17-27(18-16-23)19-20-11-13-24(14-12-20)28-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,25-26H,19H2/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.17E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50070788 (CHEMBL48029 | N-(4-(benzyloxy)phenethyl)pyridin-4-...) Show SMILES C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccncc1 Show InChI InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	5.68E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against trypsin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50070794 (1-(4-Benzyloxy-benzyl)-piperidin-4-ylamine | CHEMB...) Show SMILES NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 Show InChI InChI=1S/C19H24N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-9,18H,10-15,20H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	5.81E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against human thrombin				Bioorg Med Chem Lett 8: 1697-702 (1999) BindingDB Entry DOI: 10.7270/Q26T0KRN
					More data for this Ligand-Target Pair