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BDBM50441246 CHEMBL2431456

SMILES: COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O

InChI Key: InChIKey=VQCSFAUVYAVXEJ-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50441246   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50441246
PNG
(CHEMBL2431456)
Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
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PC sid
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n/an/a>5.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 56: 8163-82 (2013)


Article DOI: 10.1021/jm401266k
BindingDB Entry DOI: 10.7270/Q2WQ0574
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50441246
PNG
(CHEMBL2431456)
Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 56: 8163-82 (2013)


Article DOI: 10.1021/jm401266k
BindingDB Entry DOI: 10.7270/Q2WQ0574
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50441246
PNG
(CHEMBL2431456)
Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
PDB
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KEGG

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antibodypedia
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CHEMBL
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PC cid
PC sid
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Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 56: 8163-82 (2013)


Article DOI: 10.1021/jm401266k
BindingDB Entry DOI: 10.7270/Q2WQ0574
More data for this
Ligand-Target Pair