Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50036837   

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 (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 PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Bos taurus (Bovine))	BDBM50091037 (1-[5-(Diaminomethyl-amino)-2-(3-methyl-1,2,3,4-tet...) Show SMILES C[C@@H]1CCN(C(C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12 Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18?/m1/s1	PDB UniProtKB/SwissProt 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
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine alpha-thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50038002 (Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...) Show SMILES NC(=N)c1ccccc1 Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine trypsin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50037981 (CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...) Show SMILES NC(=N)N1CCCCC1 Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against human thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50038002 (Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...) Show SMILES NC(=N)c1ccccc1 Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against human thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50037981 (CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...) Show SMILES NC(=N)N1CCCCC1 Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine trypsin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Trypsin-3 (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine beta-trypsin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50091037 (1-[5-(Diaminomethyl-amino)-2-(3-methyl-1,2,3,4-tet...) Show SMILES C[C@@H]1CCN(C(C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12 Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against Trypsin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Coagulation factor X (Bos taurus)	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	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against bovine Coagulation factor X				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50091037 (1-[5-(Diaminomethyl-amino)-2-(3-methyl-1,2,3,4-tet...) Show SMILES C[C@@H]1CCN(C(C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12 Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against Coagulation factor X				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50084676 ((2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PEN...) Show SMILES NC(=N)c1cccc(c1)-c1cccc(c1)[C@H](CCCNc1ccncc1)C(O)=O Show InChI InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory activity against human Coagulation factor Xa				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17283 ((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...) Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r| Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against human Coagulation factor X				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50084676 ((2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PEN...) Show SMILES NC(=N)c1cccc(c1)-c1cccc(c1)[C@H](CCCNc1ccncc1)C(O)=O Show InChI InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory activity against human thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM17283 ((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...) Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r| Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>2.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma KG Curated by ChEMBL					Assay Description Inhibitory Activity against Thrombin				J Med Chem 43: 3033-44 (2000) BindingDB Entry DOI: 10.7270/Q20R9Q3N
					More data for this Ligand-Target Pair