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BDBM50330016 ((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyclopropyl)morpholin-3-yl)methyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate::CHEMBL1271822

SMILES: CC(C)(CO)N1CCN(CC1)C(=O)OC[C@H]1COC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(C)CC1

InChI Key: InChIKey=MBQIBPDSTIZHQM-CTNGQTDRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50330016   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50330016
PNG
(((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyc...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC[C@H]1COC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(C)CC1 |r|
Show InChI InChI=1S/C24H36ClN3O6S/c1-23(2,17-29)27-12-10-26(11-13-27)22(30)34-15-19-14-33-16-21(24(3)8-9-24)28(19)35(31,32)20-6-4-18(25)5-7-20/h4-7,19,21,29H,8-17H2,1-3H3/t19-,21+/m1/s1
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MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Research Lab.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 20: 6606-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.028
BindingDB Entry DOI: 10.7270/Q2RF5V79
More data for this
Ligand-Target Pair