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Compile Data Set for Download or QSAR

Found 2 hits of ki for monomerid = 5445   
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))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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Article
PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes assessed as quasi-irreversible complex formation


J Med Chem 55: 4896-933 (2012)


Article DOI: 10.1021/jm300065h
BindingDB Entry DOI: 10.7270/Q2PG1SVR
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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antibodypedia
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CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
3.76E+4n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 using testosterone as substrate assessed as testosterone 6-beta-hydroxylation preincubated up to 30 mins with ...


Drug Metab Dispos 40: 1414-22 (2012)


Article DOI: 10.1124/dmd.112.044958
BindingDB Entry DOI: 10.7270/Q2SB47HB
More data for this
Ligand-Target Pair