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BDBM50006214 CHEMBL297701::{1-[1-[1-Cyclohexylmethyl-2-hydroxy-5-methyl-4-(3-propyl-ureido)-hexylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

SMILES: CCCNC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C

InChI Key: InChIKey=KQTSBEYXBFKZJR-ZTTXAYQISA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50006214   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50006214
PNG
(CHEMBL297701 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CCCNC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C38H61N7O6/c1-7-18-40-36(49)44-29(25(2)3)22-33(46)30(19-26-14-10-8-11-15-26)42-35(48)32(21-28-23-39-24-41-28)43-34(47)31(20-27-16-12-9-13-17-27)45-37(50)51-38(4,5)6/h9,12-13,16-17,23-26,29-33,46H,7-8,10-11,14-15,18-22H2,1-6H3,(H,39,41)(H,42,48)(H,43,47)(H,45,50)(H2,40,44,49)/t29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 83n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006214
PNG
(CHEMBL297701 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CCCNC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C38H61N7O6/c1-7-18-40-36(49)44-29(25(2)3)22-33(46)30(19-26-14-10-8-11-15-26)42-35(48)32(21-28-23-39-24-41-28)43-34(47)31(20-27-16-12-9-13-17-27)45-37(50)51-38(4,5)6/h9,12-13,16-17,23-26,29-33,46H,7-8,10-11,14-15,18-22H2,1-6H3,(H,39,41)(H,42,48)(H,43,47)(H,45,50)(H2,40,44,49)/t29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro activity against human renin (pH 6.0)


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair