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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'furst' and Initial = 's'   
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))
BDBM50448448
PNG
(CHEMBL3125655)
Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis


J Med Chem 57: 2107-20 (2014)


Article DOI: 10.1021/jm400125h
BindingDB Entry DOI: 10.7270/Q24T6KW3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50448448
PNG
(CHEMBL3125655)
Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC/MS/MS analysis


J Med Chem 57: 2107-20 (2014)


Article DOI: 10.1021/jm400125h
BindingDB Entry DOI: 10.7270/Q24T6KW3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50448448
PNG
(CHEMBL3125655)
Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis


J Med Chem 57: 2107-20 (2014)


Article DOI: 10.1021/jm400125h
BindingDB Entry DOI: 10.7270/Q24T6KW3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50448448
PNG
(CHEMBL3125655)
Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1
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PC cid
PC sid
UniChem
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis


J Med Chem 57: 2107-20 (2014)


Article DOI: 10.1021/jm400125h
BindingDB Entry DOI: 10.7270/Q24T6KW3
More data for this
Ligand-Target Pair