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BDBM50330023 1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cyclopropylmethyl)morpholin-3-yl)cyclopropyl 4-methyl-3-oxopiperazine-1-carboxylate::CHEMBL1272097

SMILES: CN1CCN(CC1=O)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=MYNIAARJFHEUIK-UYAOXDASSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50330023   
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))
BDBM50330023
PNG
(1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...)
Show SMILES CN1CCN(CC1=O)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H30ClN3O6S/c1-25-10-11-26(13-21(25)28)22(29)33-23(8-9-23)20-15-32-14-18(12-16-2-3-16)27(20)34(30,31)19-6-4-17(24)5-7-19/h4-7,16,18,20H,2-3,8-15H2,1H3/t18-,20-/m1/s1
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Article
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n/an/a 1.40n/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