Compile Data Set for Download or QSAR
Found 7430 Enz. Inhib. hit(s) with Target = 'Integrase'
TargetIntegrase(Human immunodeficiency virus 1)
Bristol Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50559797(CHEMBL4786078)
Show SMILES CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c1=O
Show InChI InChI=1S/C24H28FN5O5/c1-13-10-15(4-5-16(13)25)11-26-19(32)17-18(31)21(34)30-12-14-6-8-24(9-7-14,23(30)27-17)28-20(33)22(35)29(2)3/h4-5,10,14,31H,6-9,11-12H2,1-3H3,(H,26,32)(H,28,33)
Affinity DataKi:  8nMAssay Description:Binding affinity to wild type HIV1 integrase G140S/Q148H mutantMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol Myers Squibb

Curated by ChEMBL
LigandPNGBDBM50559796(CHEMBL4779601)
Show SMILES CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
Show InChI InChI=1S/C23H26FN5O5/c1-28(2)21(34)19(32)27-23-9-7-14(8-10-23)12-29-20(33)17(30)16(26-22(23)29)18(31)25-11-13-3-5-15(24)6-4-13/h3-6,14,30H,7-12H2,1-2H3,(H,25,31)(H,27,32)
Affinity DataKi:  17nMAssay Description:Binding affinity to wild type HIV1 integrase G140S/Q148H mutantMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527158(CHEMBL4476366)
Show SMILES Cc1nc2cc(nn2c(-c2ccc3OCCCc3c2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H29N3O4/c1-17-24(26(27(32)33)35-28(2,3)4)25(20-12-13-22-19(15-20)11-8-14-34-22)31-23(29-17)16-21(30-31)18-9-6-5-7-10-18/h5-7,9-10,12-13,15-16,26H,8,11,14H2,1-4H3,(H,32,33)
Affinity DataKi:  40nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527145(CHEMBL4460705)
Show SMILES Cc1nc2cc(nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C26H34N4O3/c1-17-21(22(24(31)32)33-25(2,3)4)23(29-14-12-26(5,6)13-15-29)30-20(27-17)16-19(28-30)18-10-8-7-9-11-18/h7-11,16,22H,12-15H2,1-6H3,(H,31,32)
Affinity DataKi:  60nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527154(CHEMBL4454255)
Show SMILES Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1
Affinity DataKi:  90nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527152(CHEMBL4573064)
Show SMILES Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)
Affinity DataKi:  170nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527149(CHEMBL4565963)
Show SMILES COc1ccc(cc1)-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-11-13-19(32-5)14-12-18)29-21(27-16)15-20(28-29)17-9-7-6-8-10-17/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi:  310nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527146(CHEMBL4538853)
Show SMILES Cc1nc2cc(nn2c(N2CCCCCC2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C25H32N4O3/c1-17-21(22(24(30)31)32-25(2,3)4)23(28-14-10-5-6-11-15-28)29-20(26-17)16-19(27-29)18-12-8-7-9-13-18/h7-9,12-13,16,22H,5-6,10-11,14-15H2,1-4H3,(H,30,31)
Affinity DataKi:  430nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527148(CHEMBL4461955)
Show SMILES Cc1ccc(cc1)-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-16-11-13-19(14-12-16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-9-7-6-8-10-18/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi:  680nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50495689(CHEMBL3116306)
Show SMILES NC(Cc1ccc(Cl)c(Cl)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H11Cl2NO6P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3H,4,11H2,(H2,12,13,14)(H2,15,16,17)
Affinity DataKi:  1.00E+3nMAssay Description:Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-recipro...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527153(CHEMBL4469948)
Show SMILES Cc1ccc(cc1)-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2ccnn12
Show InChI InChI=1S/C20H23N3O3/c1-12-6-8-14(9-7-12)17-16(18(19(24)25)26-20(3,4)5)13(2)22-15-10-11-21-23(15)17/h6-11,18H,1-5H3,(H,24,25)
Affinity DataKi:  2.00E+3nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50495689(CHEMBL3116306)
Show SMILES NC(Cc1ccc(Cl)c(Cl)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H11Cl2NO6P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3H,4,11H2,(H2,12,13,14)(H2,15,16,17)
Affinity DataKi:  2.00E+3nMAssay Description:Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-recipro...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527152(CHEMBL4573064)
Show SMILES Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)
Affinity DataKi:  3.40E+3nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527150(CHEMBL4541973)
Show SMILES Cc1ccccc1-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-16-11-9-10-14-19(16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-12-7-6-8-13-18/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi:  3.40E+3nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527157(CHEMBL4452801)
Show SMILES Cc1nc2cc(nn2c(-c2ccccc2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C25H25N3O3/c1-16-21(23(24(29)30)31-25(2,3)4)22(18-13-9-6-10-14-18)28-20(26-16)15-19(27-28)17-11-7-5-8-12-17/h5-15,23H,1-4H3,(H,29,30)
Affinity DataKi:  3.70E+3nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50240448(2-(3,4-dichlorophenyl)-1-hydroxyethane-1,1-diyldip...)
Show SMILES OC(Cc1ccc(Cl)c(Cl)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H10Cl2O7P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3,11H,4H2,(H2,12,13,14)(H2,15,16,17)
Affinity DataKi:  4.40E+3nMAssay Description:Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-recipro...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527160(CHEMBL4475105)
Show SMILES Cc1cccc(c1)-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-16-10-9-13-19(14-16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-11-7-6-8-12-18/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi:  4.40E+3nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527144(CHEMBL4587557)
Show SMILES COc1cccc(c1)-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-12-9-13-19(14-18)32-5)29-21(27-16)15-20(28-29)17-10-7-6-8-11-17/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi:  1.53E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50240448(2-(3,4-dichlorophenyl)-1-hydroxyethane-1,1-diyldip...)
Show SMILES OC(Cc1ccc(Cl)c(Cl)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H10Cl2O7P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3,11H,4H2,(H2,12,13,14)(H2,15,16,17)
Affinity DataKi:  3.80E+4nMAssay Description:Competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-reciprocal ...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527151(CHEMBL4440179)
Show SMILES COc1ccccc1-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-13-9-10-14-20(18)32-5)29-21(27-16)15-19(28-29)17-11-7-6-8-12-17/h6-15,24H,1-5H3,(H,30,31)
Affinity DataKi: >4.00E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527147(CHEMBL4592796)
Show SMILES Cc1nc2cc(nn2c(C)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c1-12-17(18(19(24)25)26-20(3,4)5)13(2)23-16(21-12)11-15(22-23)14-9-7-6-8-10-14/h6-11,18H,1-5H3,(H,24,25)
Affinity DataKi: >4.00E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527156(CHEMBL4551451)
Show SMILES Cc1ccc(Nc2c(C(OC(C)(C)C)C(O)=O)c(C)nc3cc(nn23)-c2ccccc2)cc1
Show InChI InChI=1S/C26H28N4O3/c1-16-11-13-19(14-12-16)28-24-22(23(25(31)32)33-26(3,4)5)17(2)27-21-15-20(29-30(21)24)18-9-7-6-8-10-18/h6-15,23,28H,1-5H3,(H,31,32)
Affinity DataKi: >4.00E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527155(CHEMBL4439901)
Show SMILES Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1[C@@H](OC(C)(C)C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m1/s1
Affinity DataKi: >5.30E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50527159(CHEMBL4560817)
Show SMILES CC(C)(C)OC(C(O)=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C18H20O3/c1-18(2,3)21-16(17(19)20)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,19,20)
Affinity DataKi:  6.70E+4nMAssay Description:Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

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
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50021581(CHEMBL414850 | L-870810)
Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISAMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50021581(CHEMBL414850 | L-870810)
Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of HIV1 integraseMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM23402(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
Affinity DataIC50: 0.5nMAssay Description:In vitro concentration required to inhibit the overall HIV-1 integrase strand transferMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50170870(CHEMBL3805182)
Show SMILES NC(=O)c1c2[C@@H]3CCCCN3C(=O)c2c(O)c2ncc(Cc3cccc(Cl)c3F)cc12
Show InChI InChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m0/s1
Affinity DataIC50: 0.600nMAssay Description:Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50170867(CHEMBL3806067)
Show SMILES NC(=O)c1c2[C@H]3CCCCN3C(=O)c2c(O)c2ncc(Cc3cccc(Cl)c3F)cc12
Show InChI InChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50480907(CHEMBL574570)
Show SMILES OC(=O)c1cc2ccn(Cc3cccc(Cl)c3F)c2cn1
Show InChI InChI=1S/C15H10ClFN2O2/c16-11-3-1-2-10(14(11)17)8-19-5-4-9-6-12(15(20)21)18-7-13(9)19/h1-7H,8H2,(H,20,21)
Affinity DataIC50: 0.950nMAssay Description:Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50170867(CHEMBL3806067)
Show SMILES NC(=O)c1c2[C@H]3CCCCN3C(=O)c2c(O)c2ncc(Cc3cccc(Cl)c3F)cc12
Show InChI InChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m1/s1
Affinity DataIC50: 1nMAssay Description:Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in in HIV1 infected human CIP4 cells afte...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50484379(CHEMBL1917873)
Show SMILES CC(C)n1c2cccnc2c(O)c(C(=O)NCc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C19H18FN3O3/c1-11(2)23-14-4-3-9-21-16(14)17(24)15(19(23)26)18(25)22-10-12-5-7-13(20)8-6-12/h3-9,11,24H,10H2,1-2H3,(H,22,25)
Affinity DataIC50: 1nMAssay Description:Inhibition of HIV1 integrase strand transfer by biochemical assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50480894(CHEMBL574571)
Show SMILES OC(=O)c1cc2ccn(Cc3c(F)cc(Cl)cc3F)c2cn1
Show InChI InChI=1S/C15H9ClF2N2O2/c16-9-4-11(17)10(12(18)5-9)7-20-2-1-8-3-13(15(21)22)19-6-14(8)20/h1-6H,7H2,(H,21,22)
Affinity DataIC50: 1.20nMAssay Description:Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50183273((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of HIV1 integraseMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM50176113((Z)-4-[1-(4-Fluoro-benzyl)-1H-indol-3-yl]-2-hydrox...)
Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-8,11H,9-10H2,(H,24,25)
Affinity DataIC50: 2nMAssay Description:In vitro concentration required to inhibit the overall HIV-1 integrase strand transferMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50489299(CHEMBL2316125)
Show SMILES C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
Show InChI InChI=1S/C20H20FN3O4/c1-11(25)9-23-19(27)16-18(26)17-15(24(2)20(16)28)8-13(10-22-17)7-12-3-5-14(21)6-4-12/h3-6,8,10-11,25-26H,7,9H2,1-2H3,(H,23,27)/t11-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV1 integrase strand transfer activityMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50480698(CHEMBL549422)
Show SMILES CC1(C)N(Cc2nnn[nH]2)CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C19H21FN8O3/c1-19(2)18-22-14(16(30)21-9-11-3-5-12(20)6-4-11)15(29)17(31)28(18)8-7-27(19)10-13-23-25-26-24-13/h3-6,29H,7-10H2,1-2H3,(H,21,30)(H,23,24,25,26)
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washingMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50183273((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV1 integrase by overall integration assayMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50480704(CHEMBL556894)
Show SMILES Cn1cc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)nn1
Show InChI InChI=1S/C21H24FN7O3/c1-21(2)20-24-16(18(31)23-10-13-4-6-14(22)7-5-13)17(30)19(32)29(20)9-8-28(21)12-15-11-27(3)26-25-15/h4-7,11,30H,8-10,12H2,1-3H3,(H,23,31)
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washingMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294624((S)-2-(tert-butoxy)-2-((M)-2-(3,3-dimethylbutanoyl...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)CC(C)(C)C
Show InChI InChI=1S/C32H42FNO5/c1-17-20-11-10-12-38-28(20)24(33)13-21(17)26-18(2)22-15-34(25(35)14-31(4,5)6)16-23(22)19(3)27(26)29(30(36)37)39-32(7,8)9/h13,29H,10-12,14-16H2,1-9H3,(H,36,37)/t29-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294623(US10112899, Example 103)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C33H35F2NO5/c1-17-22-11-8-12-40-29(22)26(35)14-23(17)27-18(2)24-15-36(31(37)20-9-7-10-21(34)13-20)16-25(24)19(3)28(27)30(32(38)39)41-33(4,5)6/h7,9-10,13-14,30H,8,11-12,15-16H2,1-6H3,(H,38,39)/t30-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294622((S)-2-(tert-butoxy)-2-((R)-2-(3,3-difluoropiperidi...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCC(F)(F)C1
Show InChI InChI=1S/C32H39F3N2O5/c1-17-20-9-7-12-41-27(20)24(33)13-21(17)25-18(2)22-14-37(30(40)36-11-8-10-32(34,35)16-36)15-23(22)19(3)26(25)28(29(38)39)42-31(4,5)6/h13,28H,7-12,14-16H2,1-6H3,(H,38,39)/t28-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50273951(CHEMBL4126165)
Show SMILES Cc1cc(CNC(=O)c2nc3n(CCCC33CCCC3)c(=O)c2O)ccc1F
Show InChI InChI=1S/C21H24FN3O3/c1-13-11-14(5-6-15(13)22)12-23-18(27)16-17(26)19(28)25-10-4-9-21(20(25)24-16)7-2-3-8-21/h5-6,11,26H,2-4,7-10,12H2,1H3,(H,23,27)
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV1 integrase strand transfer activityMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM25351(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
Affinity DataIC50: 2nMAssay Description:Inhibition of HIV integrase strand transfer activityMore data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294714(US10112899, Example 191)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C
Show InChI InChI=1S/C35H40FNO5/c1-18-12-19(2)14-23(13-18)33(38)37-16-26-21(4)29(25-15-28(36)31-24(20(25)3)10-9-11-41-31)30(22(5)27(26)17-37)32(34(39)40)42-35(6,7)8/h12-15,32H,9-11,16-17H2,1-8H3,(H,39,40)/t32-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294719(US10112899, Example 196)
Show SMILES COc1ccc(cc1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C
Show InChI InChI=1S/C34H38FNO6/c1-18-23-9-8-14-41-30(23)27(35)15-24(18)28-19(2)25-16-36(32(37)21-10-12-22(40-7)13-11-21)17-26(25)20(3)29(28)31(33(38)39)42-34(4,5)6/h10-13,15,31H,8-9,14,16-17H2,1-7H3,(H,38,39)/t31-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294657((S)-2-(tert-butoxy)-2-((R)-2-(5-fluoro-2-methylben...)
Show SMILES Cc1ccc(F)cc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C
Show InChI InChI=1S/C34H37F2NO5/c1-17-10-11-21(35)13-23(17)32(38)37-15-25-19(3)28(24-14-27(36)30-22(18(24)2)9-8-12-41-30)29(20(4)26(25)16-37)31(33(39)40)42-34(5,6)7/h10-11,13-14,31H,8-9,12,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294658(US10112899, Example 137)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C33H42FNO5/c1-18-22-13-10-14-39-29(22)26(34)15-23(18)27-19(2)24-16-35(31(36)21-11-8-7-9-12-21)17-25(24)20(3)28(27)30(32(37)38)40-33(4,5)6/h15,21,30H,7-14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetIntegrase(Human immunodeficiency virus 1)
Università di Messina

Curated by ChEMBL
LigandPNGBDBM294659(US10112899, Example 138)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2OCOc12
Show InChI InChI=1S/C34H36FNO7/c1-17-20-10-8-12-40-29(20)25(35)13-22(17)27-18(2)23-14-36(32(37)21-9-7-11-26-30(21)42-16-41-26)15-24(23)19(3)28(27)31(33(38)39)43-34(4,5)6/h7,9,11,13,31H,8,10,12,14-16H2,1-6H3,(H,38,39)/t31-/m0/s1
Affinity DataIC50: 2nMAssay Description:Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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