BDBM50022040 CHEMBL3085571::{1-[1-(1-{2-[1-(1-Carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-1-hydroxy-ethyl}-3-methyl-butylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=NFNRQMKMRMLZTP-NGTAMTFRSA-N

Data: 1 KI  5 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 6 hits for monomerid = 50022040   

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 (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human kidney renin				J Med Chem 28: 1779-90 (1986) BindingDB Entry DOI: 10.7270/Q2FJ2HC2
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Concentration required for 50% inhibition of human plasma renin				J Med Chem 31: 1918-23 (1988) BindingDB Entry DOI: 10.7270/Q24Q7T14
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against nicotinic acetylcholine receptor alpha4-beta4 using [3H]epibatidine as radioligand expressed in HEK293 cells or tsA cells				J Med Chem 28: 1779-90 (1986) BindingDB Entry DOI: 10.7270/Q2FJ2HC2
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of porcine kidney renin				J Med Chem 31: 1918-23 (1988) BindingDB Entry DOI: 10.7270/Q24Q7T14
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Concentration required for 50% inhibition of human plasma renin				J Med Chem 31: 1918-23 (1988) BindingDB Entry DOI: 10.7270/Q24Q7T14
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022040 (CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of human kidney renin				J Med Chem 28: 1779-90 (1986) BindingDB Entry DOI: 10.7270/Q2FJ2HC2
					More data for this Ligand-Target Pair