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BDBM50012932 4-(1-{1-Cyclohexylmethyl-2-hydroxy-4-[2-(8-isobutyl-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-yl-propionylamino]-4-oxo-butylcarbamoyl}-3-methyl-butylamino)-butyric acid . 2H2O::CHEMBL305692

SMILES: CC(C)CC(NCCCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1

InChI Key: InChIKey=TWQGTFGLTMPWOW-XSYXHTQASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50012932   
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))
BDBM50012932
PNG
(4-(1-{1-Cyclohexylmethyl-2-hydroxy-4-[2-(8-isobuty...)
Show SMILES CC(C)CC(NCCCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C44H60N8O6/c1-28(2)21-35-42-51-50-41(52(42)27-37(47-35)32-16-9-6-10-17-32)33(23-31-15-11-19-45-26-31)43(57)49-39(54)25-38(53)34(24-30-13-7-5-8-14-30)48-44(58)36(22-29(3)4)46-20-12-18-40(55)56/h6,9-11,15-17,19,26-30,33-34,36,38,46,53H,5,7-8,12-14,18,20-25H2,1-4H3,(H,48,58)(H,55,56)(H,49,54,57)/t33?,34-,36?,38-/m0/s1
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Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair