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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50223252'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50223252
PNG
(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-25(2,17-31)29-13-11-28(12-14-29)24(33)36-26(9-10-26)23-16-20(32)15-22(18-3-4-18)30(23)37(34,35)21-7-5-19(27)6-8-21/h5-8,18,20,22-23,31-32H,3-4,9-17H2,1-2H3/t20-,22-,23+/m0/s1
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PC cid
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Similars

Article
PubMed
n/an/a 1.95E+4n/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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50223252
PNG
(1-((2R,4S,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopr...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1C[C@@H](O)C[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O6S/c1-25(2,17-31)29-13-11-28(12-14-29)24(33)36-26(9-10-26)23-16-20(32)15-22(18-3-4-18)30(23)37(34,35)21-7-5-19(27)6-8-21/h5-8,18,20,22-23,31-32H,3-4,9-17H2,1-2H3/t20-,22-,23+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.95E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 30 mins


Bioorg Med Chem Lett 17: 6290-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.006
BindingDB Entry DOI: 10.7270/Q2NS0TMF
More data for this
Ligand-Target Pair