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Compile Data Set for Download or QSAR

Found 3 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 2D6 (2D6)' and Substrate = 'BDBM21362'   
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 2D6 (2D6)


(Homo sapiens (Human))
BDBM188461
PNG
(US9169224, 150 | US9688664, Comparator Compound)
Show SMILES FC1(F)Oc2ccc(CN3CCN(CC3)C(=O)Nc3cccnc3)cc2O1
Show InChI InChI=1S/C18H18F2N4O3/c19-18(20)26-15-4-3-13(10-16(15)27-18)12-23-6-8-24(9-7-23)17(25)22-14-2-1-5-21-11-14/h1-5,10-11H,6-9,12H2,(H,22,25)
UniProtKB/SwissProt

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UniChem

Similars

n/an/a 3.20E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
The assay was set up and executed using a Biomek FXp robotic liquid handling workstation (Beckman Coulter Corp., Fullerton, Calif.), integrated with ...


US Patent US9688664 (2017)


BindingDB Entry DOI: 10.7270/Q2FB513R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM174013
PNG
(4-(2,2-difluoro-benzo[1,3]dioxol-5-ylmethyl)-piper...)
Show SMILES FC1(F)Oc2ccc(CN3CCN(CC3)C(=O)Nc3cnccc3Cl)cc2O1
Show InChI InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
UniProtKB/SwissProt

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UniChem
n/an/a 2.40E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
The assay was set up and executed using a Biomek FXp robotic liquid handling workstation (Beckman Coulter Corp., Fullerton, Calif.), integrated with ...


US Patent US9688664 (2017)


BindingDB Entry DOI: 10.7270/Q2FB513R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM21358
PNG
(2-[1-({6-chloroimidazo[2,1-b][1,3]thiazole-5-}sulf...)
Show SMILES NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
Show InChI InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
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Article
PubMed
n/an/a 1.96E+5n/an/an/an/a7.437



Wyeth Research



Assay Description
The effect of compound on cytochrome P450 (CYP) enzyme catalytic activity was determined in human liver microsomes, using a cocktail of probe substra...


J Med Chem 50: 5535-8 (2007)


Article DOI: 10.1021/jm070521y
BindingDB Entry DOI: 10.7270/Q23R0R5G
More data for this
Ligand-Target Pair