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PubMed code 23132334

Compile data set for download or QSAR
Found 28 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
Solute carrier family 22 member 2


(Homo sapiens)
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human OCT2 expressed in MDCK2 cells using [14C]metformin as substrate by liquid scintillation counting analysis


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as basolateral to apical transport of [14C]cimetidine after 90 mins by liquid s...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a 3.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP3A4 in human liver microsomes using atorvastatin as substrate preincubated for 20 mins with NADPH prior to init...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a 5.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using atorvastatin as substrate preincubated for 20 mins with substrate prior to initiation of reactio...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a 6.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate preincubated for 20 mins with NADPH prior to initia...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a 6.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCRP


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>9.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human MRP2


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>9.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human MDR1


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using rosiglitazone as substrate preincubated for 20 mins with substrate prior to initiation of reacti...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 20 mins with substrate prior to initiation of reaction wi...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 20 mins with NADPH prior to initia...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2C8 in human liver microsomes using rosiglitazone as substrate preincubated for 20 mins with NADPH prior to ini...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) expressed in MDCK2 cells assessed as basolateral to apical transport of [3H]digoxin after 90 mins by liquid scint...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 expressed in baculovirus-infected Sf9 cell membrane vesicle using [3H]estradiol 17beta-D-glucuronide as substrate preincubat...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B1 expressed in CHO cells using [3H]estradiol 17beta-D-glucuronide as substrate by liquid scintillation counting analysis


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 20 mins with NADPH prior to in...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 20 mins with NADPH prior to initia...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 20 mins with substrate prior to initiation of react...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 20 mins with NADPH prior to initiati...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3 expressed in BacMam baculovirus virus infected HEK MSR2 cells using [3H]estradiol 17beta-D-glucuronide as substrate by li...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 20 mins with substrate prior to initiation of reaction w...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 20 mins with NADPH prior to initiat...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 20 mins with substrate prior to initiation of reaction w...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in supersomes assessed as scopoletin glucuronidation by fluorescence analysis


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | DOLUTEGRAVIR | Dolutegravir | GSK134...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Show InChI InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Metabolism-dependent inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 20 mins with NADPH prior to initiat...


Drug Metab Dispos 41: 353-61 (2013)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%