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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for assayid = 9 entry = 50045934   
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))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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MCE
PC cid
PC sid
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Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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MMDB

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CHEMBL
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KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
Article
PubMed
n/an/a 6.20E+4n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair