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Compile Data Set for Download or QSAR

Found 37 hits of ic50 for monomerid = 50062551   
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
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV integrase strand transfer activity


Bioorg Med Chem 27: 3836-3845 (2019)


Article DOI: 10.1016/j.bmc.2019.07.011
BindingDB Entry DOI: 10.7270/Q2ZW1QBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



GlaxoSmithKline Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured afte...


J Med Chem 56: 5901-16 (2013)


Article DOI: 10.1021/jm400645w
BindingDB Entry DOI: 10.7270/Q21G0Q64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand trans...


J Med Chem 59: 6136-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00040
BindingDB Entry DOI: 10.7270/Q24T6NVG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substra...


Eur J Med Chem 166: 390-399 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.081
BindingDB Entry DOI: 10.7270/Q2FJ2M7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV integrase strand transfer activity using 5'-biotin/3'-Cy5-labeled DNA substrate preincubated for 5 mins followed by substrate addit...


Eur J Med Chem 156: 652-665 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.039
BindingDB Entry DOI: 10.7270/Q20C4ZFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate


J Med Chem 59: 6136-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00040
BindingDB Entry DOI: 10.7270/Q24T6NVG
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1


Eur J Med Chem 166: 390-399 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.081
BindingDB Entry DOI: 10.7270/Q2FJ2M7H
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate


Eur J Med Chem 156: 652-665 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.039
BindingDB Entry DOI: 10.7270/Q20C4ZFB
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human MRP2


Drug Metab Dispos 41: 353-61 (2013)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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 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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
UDP-glucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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 recombinant UGT1A1 expressed in supersomes assessed as scopoletin glucuronidation by fluorescence analysis


Drug Metab Dispos 41: 353-61 (2013)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1124/dmd.112.048918
BindingDB Entry DOI: 10.7270/Q20003TM
More data for this
Ligand-Target Pair