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BDBM50003184 (diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmethyl-4,8,13-trioxo-1,9-dioxa-5-aza-cyclotridec-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester::(diastereomer-2) [1-(6-Cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmethyl-4,8,13-trioxo-1,9-dioxa-5-aza-cyclotridec-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester::CHEMBL338024

SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O

InChI Key: InChIKey=QYTJNGKCKAAPFJ-YNAQIGMBSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50003184   
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))
BDBM50003184
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-28(21-25-12-8-5-9-13-25)32(43)38-29-23-48-30(41)15-14-26(22-40-16-18-47-19-17-40)49-34(45)31(42)27(37-33(29)44)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28?,29-,31+/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 7.60n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


J Med Chem 35: 3755-73 (1992)


Article DOI: 10.1021/jm00099a004
BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50003184
PNG
((diastereomer-1) [1-(6-Cyclohexylmethyl-7-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C36H54N4O10/c1-36(2,3)50-35(46)39-28(21-25-12-8-5-9-13-25)32(43)38-29-23-48-30(41)15-14-26(22-40-16-18-47-19-17-40)49-34(45)31(42)27(37-33(29)44)20-24-10-6-4-7-11-24/h5,8-9,12-13,24,26-29,31,42H,4,6-7,10-11,14-23H2,1-3H3,(H,37,44)(H,38,43)(H,39,46)/t26?,27-,28?,29-,31+/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 6.40E+3n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


J Med Chem 35: 3755-73 (1992)


Article DOI: 10.1021/jm00099a004
BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair