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PubMed code 24486134

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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 2D6


(Homo sapiens (Human))		BDBM50446661
PNG
(CHEMBL3112778)
Show SMILES COCCOc1ccccc1N1CCN(CC1)C(=O)C1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) compound preincubated with substrate

Bioorg Med Chem Lett 24: 1026-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.026
BindingDB Entry DOI: 10.7270/Q2765GT9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50446661
PNG
(CHEMBL3112778)
Show SMILES COCCOc1ccccc1N1CCN(CC1)C(=O)C1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3
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UniChem

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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) compound co-incubated with substrate

Bioorg Med Chem Lett 24: 1026-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.026
BindingDB Entry DOI: 10.7270/Q2765GT9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50446661
PNG
(CHEMBL3112778)
Show SMILES COCCOc1ccccc1N1CCN(CC1)C(=O)C1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) compound co-incubated with substrate

Bioorg Med Chem Lett 24: 1026-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.026
BindingDB Entry DOI: 10.7270/Q2765GT9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50446661
PNG
(CHEMBL3112778)
Show SMILES COCCOc1ccccc1N1CCN(CC1)C(=O)C1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) compound preincubated with substrate

Bioorg Med Chem Lett 24: 1026-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.026
BindingDB Entry DOI: 10.7270/Q2765GT9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%