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BDBM50006207 CHEMBL301395::{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl}-carbamic acid propyl ester

SMILES: CCCOC(=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=KPSREJUIWGMDLW-ZTTXAYQISA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50006207   
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))
BDBM50006207
PNG
(CHEMBL301395 | {4-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CCCOC(=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/C38H60N6O7/c1-7-18-50-36(48)43-29(25(2)3)22-33(45)30(19-26-14-10-8-11-15-26)41-35(47)32(21-28-23-39-24-40-28)42-34(46)31(20-27-16-12-9-13-17-27)44-37(49)51-38(4,5)6/h9,12-13,16-17,23-26,29-33,45H,7-8,10-11,14-15,18-22H2,1-6H3,(H,39,40)(H,41,47)(H,42,46)(H,43,48)(H,44,49)/t29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/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)


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


(Homo sapiens (human))
BDBM50006207
PNG
(CHEMBL301395 | {4-[2-(2-tert-Butoxycarbonylamino-3...)
Show SMILES CCCOC(=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/C38H60N6O7/c1-7-18-50-36(48)43-29(25(2)3)22-33(45)30(19-26-14-10-8-11-15-26)41-35(47)32(21-28-23-39-24-40-28)42-34(46)31(20-27-16-12-9-13-17-27)44-37(49)51-38(4,5)6/h9,12-13,16-17,23-26,29-33,45H,7-8,10-11,14-15,18-22H2,1-6H3,(H,39,40)(H,41,47)(H,42,46)(H,43,48)(H,44,49)/t29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70n/an/an/an/an/an/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