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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A' and Ligand = 'BDBM50381716'   
Target
(Institution)
LigandTarget
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))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Assays (200 μL final volume) were carried out in NUNC polypropylene deep well plates in 50 mM potassium phosphate buffer, pH 7.4, using a microt...


US Patent US8722890 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Assays (200 μL final volume) were carried out in NUNC polypropylene deep well plates in 50 mM potassium phosphate buffer, pH 7.4, using a microt...


US Patent US8722890 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Assays (200 μL final volume) were carried out in NUNC polypropylene deep well plates in 50 mM potassium phosphate buffer, pH 7.4, using a microt...


US Patent US8722890 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Assays (200 μL final volume) were carried out in NUNC polypropylene deep well plates in 50 mM potassium phosphate buffer, pH 7.4, using a microt...


US Patent US8722890 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
PDB
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 3208-12 (2012)

More data for this
Ligand-Target Pair