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Compile Data Set for Download or QSAR

Found 8939 hits Enz. Inhib. hit(s) with Target = 'Integrase'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrase


(Human immunodeficiency virus 1)		BDBM50559797
PNG
(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)
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 8n/an/an/an/an/an/an/an/a



Bristol Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 integrase G140S/Q148H mutant

Bioorg Med Chem 28: (2020)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50559796
PNG
(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)
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 17n/an/an/an/an/an/an/an/a



Bristol Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 integrase G140S/Q148H mutant

Bioorg Med Chem 28: (2020)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527158
PNG
(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)
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 40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527145
PNG
(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)
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 60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527154
PNG
(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
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 90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50527152
PNG
(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)
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 170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50527149
PNG
(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)
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 310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527146
PNG
(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)
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 430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527148
PNG
(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)
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 680n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50495689
PNG
(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)
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 1.00E+3n/an/an/an/an/an/an/an/a



Lomonosov Moscow State University

Curated by ChEMBL


Assay 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...

Eur J Med Chem 73: 73-82 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.028
BindingDB Entry DOI: 10.7270/Q24M97H3
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527153
PNG
(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)
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 2.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50495689
PNG
(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)
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 2.00E+3n/an/an/an/an/an/an/an/a



Lomonosov Moscow State University

Curated by ChEMBL


Assay 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...

Eur J Med Chem 73: 73-82 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.028
BindingDB Entry DOI: 10.7270/Q24M97H3
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527152
PNG
(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)
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 3.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50527150
PNG
(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)
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 3.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527157
PNG
(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)
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 3.70E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50240448
PNG
(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)
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 4.40E+3n/an/an/an/an/an/an/an/a



Lomonosov Moscow State University

Curated by ChEMBL


Assay 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...

Eur J Med Chem 73: 73-82 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.028
BindingDB Entry DOI: 10.7270/Q24M97H3
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527160
PNG
(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)
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 4.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527144
PNG
(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)
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 1.53E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50240448
PNG
(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)
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 3.80E+4n/an/an/an/an/an/an/an/a



Lomonosov Moscow State University

Curated by ChEMBL


Assay 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 ...

Eur J Med Chem 73: 73-82 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.028
BindingDB Entry DOI: 10.7270/Q24M97H3
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527151
PNG
(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)
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>4.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527147
PNG
(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)
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>4.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527156
PNG
(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)
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>4.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527155
PNG
(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
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>5.30E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50527159
PNG
(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)
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 6.70E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay 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...

J Med Chem 63: 2620-2637 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01681
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM168608
PNG
(US9079834, 2)
Show SMILES CCCCCN([C@H](CO)CCC(F)(F)CNC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C35H45F2N3O7S/c1-3-4-11-22-40(48(45,46)30-18-16-26(23-41)17-19-30)29(24-42)20-21-35(36,37)25-38-33(43)32(39-34(44)47-2)31(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,29,31-32,41-42H,3-4,11,20-25H2,1-2H3,(H,38,43)(H,39,44)/t29-,32-/m0/s1
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n/an/a 0.0190n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...

US Patent US9079834 (2015)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM60467
PNG
(BDBM168607 | US9079834, 1-1)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)CC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H45FN4O6S/c1-24(2)20-21-39(46(43,44)30-18-15-28(36)16-19-30)29(23-40)17-14-27(35)22-37-33(41)32(38-34(42)45-3)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,15-16,18-19,24,27,29,31-32,40H,14,17,20-23,36H2,1-3H3,(H,37,41)(H,38,42)/t27?,29-,32-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...

US Patent US9079834 (2015)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM60623
PNG
(BDBM180165 | US9133157, 103)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2[nH]ccc2c1)C(F)(F)F
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n/an/a 0.0900n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180212
PNG
(US9133157, 94)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2cc[nH]c2c1)C(F)(F)F
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Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180171
PNG
(US9133157, 53)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/m1/s1
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n/an/a 0.156n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180183
PNG
(US9133157, 65)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/m1/s1
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n/an/a 0.180n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180163
PNG
(US9133157, 44)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C37H43F3N4O6S2/c1-36(2,3)21-22-44(52(48,49)27-17-15-26(41)16-18-27)28(23-45)29-19-20-30(51-29)33(37(38,39)40)43-34(46)32(42-35(47)50-4)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28,31-33,45H,21-23,41H2,1-4H3,(H,42,47)(H,43,46)/t28-,32+,33-/m1/s1
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n/an/a 0.196n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180201
PNG
(US9133157, 83)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C36H41F3N4O6S2/c1-23(2)20-21-43(51(47,48)27-16-14-26(40)15-17-27)28(22-44)29-18-19-30(50-29)33(36(37,38)39)42-34(45)32(41-35(46)49-3)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,23,28,31-33,44H,20-22,40H2,1-3H3,(H,41,46)(H,42,45)/t28-,32+,33-/m1/s1
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n/an/a 0.300n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180164
PNG
(US9133157, 102 | US9133157, 45)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2cn[nH]c2c1)C(F)(F)F
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n/an/a 0.308n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180211
PNG
(US9133157, 93)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2[nH]ncc2c1)C(F)(F)F
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n/an/a 0.310n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180119
PNG
(US9133157, 8)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NC(C)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1
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Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180206
PNG
(US9133157, 88)
Show SMILES CCCCN([C@H](CO)c1ccc(s1)[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C35H39F3N4O6S2/c1-3-4-21-42(50(46,47)26-17-15-25(39)16-18-26)27(22-43)28-19-20-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-2)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20,27,30-32,43H,3-4,21-22,39H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+,32-/m1/s1
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n/an/a 0.330n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180203
PNG
(US9133157, 85)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C34H34F6N4O6S2/c1-50-32(47)42-29(28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)31(46)43-30(34(38,39)40)27-17-16-26(51-27)25(20-45)44(19-18-33(35,36)37)52(48,49)24-14-12-23(41)13-15-24/h2-17,25,28-30,45H,18-20,41H2,1H3,(H,42,47)(H,43,46)/t25-,29+,30-/m1/s1
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Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180204
PNG
(US9133157, 86)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC1CC1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C36H39F3N4O6S2/c1-49-35(46)41-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)34(45)42-33(36(37,38)39)30-19-18-29(50-30)28(22-44)43(21-20-23-12-13-23)51(47,48)27-16-14-26(40)15-17-27/h2-11,14-19,23,28,31-33,44H,12-13,20-22,40H2,1H3,(H,41,46)(H,42,45)/t28-,32+,33-/m1/s1
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n/an/a 0.340n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM168610
PNG
(US9079834, 5)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1
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n/an/a 0.390n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...

US Patent US9079834 (2015)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461442
PNG
(CHEMBL4225363)
Show SMILES CN1CCN(CCCNC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)CC1
Show InChI InChI=1S/C45H69N3O2/c1-31(2)34-16-21-45(30-46-24-9-25-48-28-26-47(8)27-29-48)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(49)50)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39,46H,1,9,14-16,18-30H2,2-8H3,(H,49,50)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461431
PNG
(CHEMBL4228517)
Show SMILES CC(=C)[C@@H]1CC[C@]2(CNCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Show InChI InChI=1S/C41H62N2O3/c1-27(2)30-14-19-41(26-43-23-22-42-24-25-44)21-20-39(6)32(35(30)41)12-13-34-38(5)17-15-31(28-8-10-29(11-9-28)36(45)46)37(3,4)33(38)16-18-40(34,39)7/h8-11,15,30,32-35,42-44H,1,12-14,16-26H2,2-7H3,(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM168612
PNG
(US9079834, 7)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@H](N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(N)=O
Show InChI InChI=1S/C35H37F4N5O6S2/c1-50-33(47)43-30(29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)32(46)41-20-34(36,37)15-14-27(31(40)45)44(19-22-17-35(38,39)18-22)52(48,49)25-12-13-26-28(16-25)51-21-42-26/h2-13,16,21-22,27,29-30H,14-15,17-20H2,1H3,(H2,40,45)(H,41,46)(H,43,47)/t27-,30-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...

US Patent US9079834 (2015)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180135
PNG
(US9133157, 16)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2cc[nH]c(=O)c2c1
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n/an/a 0.440n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180216
PNG
(US9133157, 98)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1F)C(F)(F)F
Show InChI InChI=1S/C37H42F4N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,27,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/m1/s1
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Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180192
PNG
(US9133157, 74)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2nc[nH]c2c1)C(F)(F)F
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n/an/a 0.450n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM180232
PNG
(US9133157, 117)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cc1Cl)C(F)(F)F
Show InChI InChI=1S/C37H42ClF3N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,27,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/m1/s1
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Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...

US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50021581
PNG
(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)
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n/an/a 0.5n/an/an/an/an/an/a



Universit£ de Lille 1

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase

J Med Chem 51: 7717-30 (2008)


Article DOI: 10.1021/jm8007085
BindingDB Entry DOI: 10.7270/Q2222XJ1
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50021581
PNG
(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)
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n/an/a 0.5n/an/an/an/an/an/a



Universit£ de Lille 1

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA

J Med Chem 51: 2575-9 (2008)


Article DOI: 10.1021/jm7011134
BindingDB Entry DOI: 10.7270/Q26M39K5
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23402
PNG
(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)
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n/an/a 0.5n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer

J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		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=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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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
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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