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BDBM50004413 CHEMBL433291::tert-butyl 3-[1-(1-cyclohexylmethyl-2-hydroxy-3-{1-[2-(4-pyridyl)ethyl]-1H-1,2,3,4-tetraazol-5-ylsulfanyl}propylcarbamoyl)-2-(1H-5-imidazolyl)ethylcarbamoyl]-4-phenylethyloxyacetyl::{1-[1-{1-Cyclohexylmethyl-2-hydroxy-3-[1-(2-pyridin-4-yl-ethyl)-1H-tetrazol-5-ylsulfanyl]-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester; hydrate

SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1

InChI Key: InChIKey=KGWMEGUZQYGIBN-YRCZKMHPSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50004413   
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))
BDBM50004413
PNG
(CHEMBL433291 | tert-butyl 3-[1-(1-cyclohexylmethyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Show InChI InChI=1S/C38H52N10O5S/c1-38(2,3)53-37(52)44-31(21-28-12-8-5-9-13-28)34(50)43-32(22-29-23-40-25-41-29)35(51)42-30(20-27-10-6-4-7-11-27)33(49)24-54-36-45-46-47-48(36)19-16-26-14-17-39-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,40,41)(H,42,51)(H,43,50)(H,44,52)/t30-,31-,32-,33-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human plasma renin.


J Med Chem 35: 2103-12 (1992)


Article DOI: 10.1021/jm00089a023
BindingDB Entry DOI: 10.7270/Q2QC02FK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50004413
PNG
(CHEMBL433291 | tert-butyl 3-[1-(1-cyclohexylmethyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Show InChI InChI=1S/C38H52N10O5S/c1-38(2,3)53-37(52)44-31(21-28-12-8-5-9-13-28)34(50)43-32(22-29-23-40-25-41-29)35(51)42-30(20-27-10-6-4-7-11-27)33(49)24-54-36-45-46-47-48(36)19-16-26-14-17-39-18-15-26/h5,8-9,12-15,17-18,23,25,27,30-33,49H,4,6-7,10-11,16,19-22,24H2,1-3H3,(H,40,41)(H,42,51)(H,43,50)(H,44,52)/t30-,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 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair