Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50006179'   

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
Renin (Homo sapiens (Human))	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	6.0	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro activity against human renin (pH 6.0)				J Med Chem 35: 1735-46 (1992) BindingDB Entry DOI: 10.7270/Q27943MQ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested in vitro for its ability to inhibit the human plasma renin				J Med Chem 37: 2991-3007 (1994) BindingDB Entry DOI: 10.7270/Q26H4GFS
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro potency against human plasma renin at a pH of 7.4				J Med Chem 35: 1735-46 (1992) BindingDB Entry DOI: 10.7270/Q27943MQ
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested in vitro for its ability to inhibit the dog plasma renin				J Med Chem 37: 2991-3007 (1994) BindingDB Entry DOI: 10.7270/Q26H4GFS
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested in vitro for its ability to inhibit the ferret plasma renin				J Med Chem 37: 2991-3007 (1994) BindingDB Entry DOI: 10.7270/Q26H4GFS
					More data for this Ligand-Target Pair
Renin (Rattus norvegicus)	BDBM50006179 ((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...) Show SMILES CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1 Show InChI InChI=1S/C43H70N6O6/c1-5-6-18-37(46-39(28-34-16-11-8-12-17-34)43(53)49-24-19-35(20-25-49)55-31-54-4)42(52)47-38(27-33-14-9-7-10-15-33)40(50)29-36(32(2)3)41(51)45-21-13-23-48-26-22-44-30-48/h8,11-12,16-17,22,26,30,32-33,35-40,46,50H,5-7,9-10,13-15,18-21,23-25,27-29,31H2,1-4H3,(H,45,51)(H,47,52)/t36-,37-,38-,39-,40-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Tested in vitro for its ability to inhibit the rat plasma renin				J Med Chem 37: 2991-3007 (1994) BindingDB Entry DOI: 10.7270/Q26H4GFS
					More data for this Ligand-Target Pair