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Compile Data Set for Download or QSAR

Found 2 hits from Alkem Laboratories, Ltd.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50019933
PNG
(CHEMBL3287238)
Show SMILES NC(=O)c1cccnc1OCc1ncc(cn1)-c1ccc(OCCCF)cc1Cl
Show InChI InChI=1S/C20H18ClFN4O3/c21-17-9-14(28-8-2-6-22)4-5-15(17)13-10-25-18(26-11-13)12-29-20-16(19(23)27)3-1-7-24-20/h1,3-5,7,9-11H,2,6,8,12H2,(H2,23,27)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Alkem Laboratories, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


ACS Med Chem Lett 5: 491-5 (2014)


Article DOI: 10.1021/ml4004815
BindingDB Entry DOI: 10.7270/Q2C82BVW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50019932
PNG
(CHEMBL3287239)
Show SMILES CC(C)OCCOc1ccc(c(Cl)c1)-c1cnc(COc2ncccc2C(N)=O)nc1
Show InChI InChI=1S/C22H23ClN4O4/c1-14(2)29-8-9-30-16-5-6-17(19(23)10-16)15-11-26-20(27-12-15)13-31-22-18(21(24)28)4-3-7-25-22/h3-7,10-12,14H,8-9,13H2,1-2H3,(H2,24,28)
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MMDB

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Alkem Laboratories, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 491-5 (2014)


Article DOI: 10.1021/ml4004815
BindingDB Entry DOI: 10.7270/Q2C82BVW
More data for this
Ligand-Target Pair