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BDBM50003187 CHEMBL92538::[1-(4-Cyclohexylmethyl-3-hydroxy-2,6,10-trioxo-1-oxa-5,9-diaza-cyclotetradec-7-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester

SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O

InChI Key: InChIKey=UFBZILSGLCZWAN-MVVJZGTDSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50003187   
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))
BDBM50003187
PNG
(CHEMBL92538 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,6...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-24(19-22-14-8-5-9-15-22)28(39)35-25-20-33-26(37)16-10-11-17-43-30(41)27(38)23(34-29(25)40)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,38H,4,6-7,10-13,16-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


J Med Chem 34: 2692-701 (1991)


Article DOI: 10.1021/jm00113a005
BindingDB Entry DOI: 10.7270/Q2P26X4R
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50003187
PNG
(CHEMBL92538 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,6...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-24(19-22-14-8-5-9-15-22)28(39)35-25-20-33-26(37)16-10-11-17-43-30(41)27(38)23(34-29(25)40)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,38H,4,6-7,10-13,16-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of renin


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50003187
PNG
(CHEMBL92538 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,6...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-24(19-22-14-8-5-9-15-22)28(39)35-25-20-33-26(37)16-10-11-17-43-30(41)27(38)23(34-29(25)40)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,38H,4,6-7,10-13,16-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 590n/an/an/an/an/an/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