Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50035104   

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))	BDBM50085448 ((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description The compound was evaluated for binding affinity against Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085451 ((3S,6R,8aS)-6-Benzyl-6-hydroxy-5-oxo-octahydro-ind...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1 Show InChI InChI=1S/C24H28N4O3/c25-21(26)18-8-6-17(7-9-18)15-27-22(29)20-11-10-19-12-13-24(31,23(30)28(19)20)14-16-4-2-1-3-5-16/h1-9,19-20,31H,10-15H2,(H3,25,26)(H,27,29)/t19-,20-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description The compound was evaluated for binding affinity against Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085449 ((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...) Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description The compound was evaluated for binding affinity against Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085451 ((3S,6R,8aS)-6-Benzyl-6-hydroxy-5-oxo-octahydro-ind...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1 Show InChI InChI=1S/C24H28N4O3/c25-21(26)18-8-6-17(7-9-18)15-27-22(29)20-11-10-19-12-13-24(31,23(30)28(19)20)14-16-4-2-1-3-5-16/h1-9,19-20,31H,10-15H2,(H3,25,26)(H,27,29)/t19-,20-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085449 ((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...) Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50451160 (CHEMBL83259) Show SMILES OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](N1C(=O)[C@@H](O)C[C@@H]2OCc1ccccc1)C(=O)NCc1ccc(CN)cc1 Show InChI InChI=1S/C24H29N3O4.C2HF3O2/c25-13-16-6-8-17(9-7-16)14-26-23(29)20-11-10-19-22(12-21(28)24(30)27(19)20)31-15-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,19-22,28H,10-15,25H2,(H,26,29);(H,6,7)/t19-,20-,21-,22-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50451162 (CHEMBL312630) Show SMILES OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](N1C(=O)CC[C@@H]2OCc1ccccc1)C(=O)NCc1ccc(CN)cc1 Show InChI InChI=1S/C24H29N3O3.C2HF3O2/c25-14-17-6-8-18(9-7-17)15-26-24(29)21-11-10-20-22(12-13-23(28)27(20)21)30-16-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-9,20-22H,10-16,25H2,(H,26,29);(H,6,7)/t20-,21-,22-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50451161 (CHEMBL79899) Show SMILES OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](N1C(=O)CC[C@@H]2OCc1ccccc1)C(=O)NCC1CCNCC1 Show InChI InChI=1S/C22H31N3O3.C2HF3O2/c26-21-9-8-20(28-15-17-4-2-1-3-5-17)18-6-7-19(25(18)21)22(27)24-14-16-10-12-23-13-11-16;3-2(4,5)1(6)7/h1-5,16,18-20,23H,6-15H2,(H,24,27);(H,6,7)/t18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50451163 (CHEMBL81189) Show SMILES OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](N1C(=O)[C@@H](O)C[C@@H]2OCc1ccccc1)C(=O)NCC1CCNCC1 Show InChI InChI=1S/C22H31N3O4.C2HF3O2/c26-19-12-20(29-14-16-4-2-1-3-5-16)17-6-7-18(25(17)22(19)28)21(27)24-13-15-8-10-23-11-9-15;3-2(4,5)1(6)7/h1-5,15,17-20,23,26H,6-14H2,(H,24,27);(H,6,7)/t17-,18-,19-,20-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair