BDBM50022582 CHEMBL53139::Diastereomer-5-[2-[2-Benzyl-3-(2-methyl-propane-2-sulfonyl)-propionylamino]-3-(3H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide

SMILES: CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C

InChI Key: InChIKey=GGKXIITZBSPCQP-ZPACJLJISA-N

Data: 9 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50022582   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Renin (Rattus norvegicus)	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of rat plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair
Cathepsin D (Bos taurus)	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of bovine cathepsin D				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of Human plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of dog plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	1	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of marmoset plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	7.2	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of marmoset plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	10	n/a	n/a	n/a	n/a	7.2	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of porcine plasma renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of Human kideny renin				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50022582 (CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...) Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/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	3	n/a	n/a	n/a	n/a	n/a	n/a
Ciba-Geigy Limited Curated by ChEMBL					Assay Description In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2				J Med Chem 31: 1839-46 (1988) BindingDB Entry DOI: 10.7270/Q2Z03744
					More data for this Ligand-Target Pair				3D Structure (docked)