Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50044887   

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
Coagulation factor X (Homo sapiens (Human))	BDBM50035155 (CHEMBL3354239) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C21H24BrClN4O3/c1-12(2)27-7-5-13(6-8-27)20(29)26-19-16(9-14(22)10-17(19)28)21(30)25-18-4-3-15(23)11-24-18/h3-4,9-13,28H,5-8H2,1-2H3,(H,26,29)(H,24,25,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50035154 (CHEMBL3354240) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 |r| Show InChI InChI=1S/C27H32BrClN4O9/c1-12(2)33-7-5-13(6-8-33)24(37)32-19-16(25(38)31-18-4-3-15(29)11-30-18)9-14(28)10-17(19)41-27-22(36)20(34)21(35)23(42-27)26(39)40/h3-4,9-13,20-23,27,34-36H,5-8H2,1-2H3,(H,32,37)(H,39,40)(H,30,31,38)/t20-,21-,22+,23-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50035158 (CHEMBL3354236) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C21H24Cl2N4O2/c1-13(2)27-9-7-14(8-10-27)20(28)25-18-5-3-15(22)11-17(18)21(29)26-19-6-4-16(23)12-24-19/h3-6,11-14H,7-10H2,1-2H3,(H,25,28)(H,24,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50035157 (CHEMBL3354237) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C21H24Cl2N4O3/c1-12(2)27-7-5-13(6-8-27)20(29)26-19-16(9-15(23)10-17(19)28)21(30)25-18-4-3-14(22)11-24-18/h3-4,9-13,28H,5-8H2,1-2H3,(H,26,29)(H,24,25,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50035156 (CHEMBL3354238) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 |r| Show InChI InChI=1S/C27H32Cl2N4O9/c1-12(2)33-7-5-13(6-8-33)24(37)32-19-16(25(38)31-18-4-3-14(28)11-30-18)9-15(29)10-17(19)41-27-22(36)20(34)21(35)23(42-27)26(39)40/h3-4,9-13,20-23,27,34-36H,5-8H2,1-2H3,(H,32,37)(H,39,40)(H,30,31,38)/t20-,21-,22+,23-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50035154 (CHEMBL3354240) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 |r| Show InChI InChI=1S/C27H32BrClN4O9/c1-12(2)33-7-5-13(6-8-33)24(37)32-19-16(25(38)31-18-4-3-15(29)11-30-18)9-14(28)10-17(19)41-27-22(36)20(34)21(35)23(42-27)26(39)40/h3-4,9-13,20-23,27,34-36H,5-8H2,1-2H3,(H,32,37)(H,39,40)(H,30,31,38)/t20-,21-,22+,23-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50035155 (CHEMBL3354239) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C21H24BrClN4O3/c1-12(2)27-7-5-13(6-8-27)20(29)26-19-16(9-14(22)10-17(19)28)21(30)25-18-4-3-15(23)11-24-18/h3-4,9-13,28H,5-8H2,1-2H3,(H,26,29)(H,24,25,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50035154 (CHEMBL3354240) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 |r| Show InChI InChI=1S/C27H32BrClN4O9/c1-12(2)33-7-5-13(6-8-33)24(37)32-19-16(25(38)31-18-4-3-15(29)11-30-18)9-14(28)10-17(19)41-27-22(36)20(34)21(35)23(42-27)26(39)40/h3-4,9-13,20-23,27,34-36H,5-8H2,1-2H3,(H,32,37)(H,39,40)(H,30,31,38)/t20-,21-,22+,23-,27+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified trypsin (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50035155 (CHEMBL3354239) Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(O)cc(Br)cc1C(=O)Nc1ccc(Cl)cn1 Show InChI InChI=1S/C21H24BrClN4O3/c1-12(2)27-7-5-13(6-8-27)20(29)26-19-16(9-14(22)10-17(19)28)21(30)25-18-4-3-15(23)11-24-18/h3-4,9-13,28H,5-8H2,1-2H3,(H,26,29)(H,24,25,30)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Inhibition of purified trypsin (unknown origin) using chromogenic substrate S-2222 by spectrophotometry				Bioorg Med Chem 22: 6324-32 (2014) Article DOI: 10.1016/j.bmc.2014.09.059 BindingDB Entry DOI: 10.7270/Q23X888S
					More data for this Ligand-Target Pair