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BDBM50387852 CHEMBL2057517

SMILES: CNc1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1

InChI Key: InChIKey=UFZSWPKCQNDLNT-UIYJTSPENA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50387852   
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))
BDBM50387852
PNG
(CHEMBL2057517)
Show SMILES CNc1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1/C28H33N5O5S/c1-18(2)14-33(26(35)20-9-10-22-25(12-20)38-27(29-3)31-22)15-24(34)23(11-19-7-5-4-6-8-19)32-28(36)37-16-21-13-30-17-39-21/h4-10,12-13,17-18,23-24,34H,11,14-16H2,1-3H3,(H,29,31)(H,32,36)/t23-,24+/s2
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Article
PubMed
n/an/a 41n/an/an/an/an/an/a



Janssen Infectious Diseases BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis


Bioorg Med Chem Lett 22: 4998-5002 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.022
BindingDB Entry DOI: 10.7270/Q22Z16KC
More data for this
Ligand-Target Pair