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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A' and Ligand = 'BDBM50328778'   
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 3A


(Homo sapiens (Human))
BDBM50328778
PNG
(CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r|
Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in presence of NADPH


Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328778
PNG
(CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r|
Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in presence of NADPH


Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328778
PNG
(CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r|
Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 by competitive inhibition assay


Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair