BDBM50062551 CHEBI:76010::Dolutegravir::GSK1349572::S-349572

SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2

InChI Key InChIKey=RHWKPHLQXYSBKR-BMIGLBTASA-N

Data  5 KI  36 IC50  5 EC50

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 50062551   

TargetSigma intracellular receptor 2(Homo sapiens (Human))
University of Catania

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataKi:  18nMAssay Description:Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation ...More data for this Ligand-Target Pair
TargetSigma intracellular receptor 2(Rattus norvegicus (Rat))
IQOG, CSIC

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataKi:  32nMAssay Description:Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting methodMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Cavia porcellus (Guinea pig))
University of Trieste

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataKi:  71nMAssay Description:Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzerMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(RAT)
IQOG, CSIC

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataKi:  217nMAssay Description:Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting methodMore data for this Ligand-Target Pair
TargetVesicular acetylcholine transporter(Rattus norvegicus)
IQOG, CSIC

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataKi:  4.52E+3nMAssay Description:Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting methodMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 20 mins with NADPH prior to initiat...More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 20 mins with NADPH prior to in...More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 20 mins with NADPH prior to initia...More data for this Ligand-Target Pair
TargetCytochrome P450 2C8(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2C8 in human liver microsomes using rosiglitazone as substrate preincubated for 20 mins with NADPH prior to ini...More data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 20 mins with NADPH prior to initiat...More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 20 mins with NADPH prior to initiati...More data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Metabolism-dependent inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 20 mins with NADPH prior to initia...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 5.40E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using atorvastatin as substrate preincubated for 20 mins with substrate prior to initiation of reactio...More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 20 mins with substrate prior to initiation of reaction w...More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 20 mins with substrate prior to initiation of react...More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...More data for this Ligand-Target Pair
TargetCytochrome P450 2C8(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2C8 in human liver microsomes using rosiglitazone as substrate preincubated for 20 mins with substrate prior to initiation of reacti...More data for this Ligand-Target Pair
TargetCytochrome P450 2B6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 20 mins with substrate prior to initiation of reaction w...More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 20 mins with substrate prior to initiation of reaction wi...More data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 20 mins with substrate prior to initiation of reaction ...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay 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...More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 3.00E+4nMAssay 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...More data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human MRP2 expressed in baculovirus-infected Sf9 cell membrane vesicle using [3H]estradiol 17beta-D-glucuronide as substrate preincubat...More data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human OATP1B1 expressed in CHO cells using [3H]estradiol 17beta-D-glucuronide as substrate by liquid scintillation counting analysisMore data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B3(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human OATP1B3 expressed in BacMam baculovirus virus infected HEK MSR2 cells using [3H]estradiol 17beta-D-glucuronide as substrate by li...More data for this Ligand-Target Pair
TargetSolute carrier family 22 member 2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.90E+3nMAssay Description:Inhibition of human OCT2 expressed in MDCK2 cells using [14C]metformin as substrate by liquid scintillation counting analysisMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 68nMAssay Description:Inhibition of HIV integrase strand transfer activity using 5'-biotin/3'-Cy5-labeled DNA substrate preincubated for 5 mins followed by substrate addit...More data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrateMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 2.70nMAssay Description:Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured afte...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 0.5nMAssay Description:Inhibition of HIV integrase strand transfer activityMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 68nMAssay Description:Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substra...More data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrateMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 68nMAssay Description:Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand trans...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataEC50:  3.60nMAssay Description:Inhibition of HIV-1 NL4-3 integrase E92Q/N155H double mutantMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 2)
Wuhan University of Technology

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataEC50:  2.30nMAssay Description:Inhibition of wild type HIV-2 ROD9 integraseMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataEC50:  1.5nMAssay Description:Inhibition of HIV-1 NL4-3 integrase T97A/Y143C double mutantMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataEC50:  6.80nMAssay Description:Inhibition of HIV-1 NL4-3 integrase G140S/Q148R double mutantMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataEC50:  1.5nMAssay Description:Inhibition of wild type HIV-1 NL4-3 integraseMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 3.30E+4nMAssay Description:Metabolism-dependent inhibition of CYP3A4 in human liver microsomes using atorvastatin as substrate preincubated for 20 mins with NADPH prior to init...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 6.50E+4nMAssay Description:Metabolism-dependent inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate preincubated for 20 mins with NADPH prior to initia...More data for this Ligand-Target Pair
TargetUDP-glucuronosyltransferase 1A1(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant UGT1A1 expressed in supersomes assessed as scopoletin glucuronidation by fluorescence analysisMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 9.00E+4nMAssay Description:Inhibition of human MDR1More data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 9.00E+4nMAssay Description:Inhibition of human MRP2More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50062551(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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
Affinity DataIC50: 6.70E+4nMAssay Description:Inhibition of human BCRPMore data for this Ligand-Target Pair