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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'mellors' and Initial = 'jw'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrase


(Human immunodeficiency virus 1)		BDBM50480466
PNG
(CHEMBL541369)
Show SMILES COc1c2CCc3cc4cnn(-c5ccccc5)c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C32H22N2O8/c1-13-19(35)11-18-23(26(13)36)30(40)25-24(27(18)37)29(39)22-17(31(25)42-2)9-8-14-10-15-12-33-34(16-6-4-3-5-7-16)32(41)21(15)28(38)20(14)22/h3-7,10-12,35-36,38-39H,8-9H2,1-2H3
PDB

UniProtKB/TrEMBL

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n/an/a 410n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480455
PNG
(CHEMBL555736)
Show SMILES COc1c2CCc3cc(\C=N\Nc4ccc(cc4)[N+]([O-])=O)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C32H23N3O11/c1-12-19(36)10-18-23(26(12)37)30(41)25-24(27(18)38)29(40)22-17(31(25)46-2)8-3-13-9-14(21(32(42)43)28(39)20(13)22)11-33-34-15-4-6-16(7-5-15)35(44)45/h4-7,9-11,34,36-37,39-40H,3,8H2,1-2H3,(H,42,43)/b33-11+
PDB

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n/an/a 2.20E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480471
PNG
(CHEMBL555734)
Show SMILES CCOC(=O)Cn1ncc2cc3CCc4c(OC)c5C(=O)c6c(O)c(C)c(O)cc6C(=O)c5c(O)c4-c3c(O)c2c1=O
Show InChI InChI=1S/C30H24N2O10/c1-4-42-17(34)10-32-30(40)19-13(9-31-32)7-12-5-6-14-20(18(12)26(19)37)27(38)22-23(29(14)41-3)28(39)21-15(25(22)36)8-16(33)11(2)24(21)35/h7-9,33,35,37-38H,4-6,10H2,1-3H3
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n/an/a 2.67E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480461
PNG
(CHEMBL562425)
Show SMILES COc1c2CCc3cc4cnn(C(N)=N)c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C27H20N4O8/c1-8-13(32)6-12-17(20(8)33)24(37)19-18(21(12)34)23(36)16-11(25(19)39-2)4-3-9-5-10-7-30-31(27(28)29)26(38)15(10)22(35)14(9)16/h5-7,32-33,35-36H,3-4H2,1-2H3,(H3,28,29)
PDB

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n/an/a 3.02E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50192289
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O |c:21|
Show InChI InChI=1S/C25H45N3O8SSi2/c1-16-13-28(22(30)27(8)20(16)29)21-19(35-39(11,12)24(5,6)7)25(17(26)15-37(31,32)36-25)18(34-21)14-33-38(9,10)23(2,3)4/h13,15,18-19,21H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480469
PNG
(CHEMBL562741)
Show SMILES COc1c2CCc3cc(\C=N\NC(N)=N)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C27H22N4O9/c1-8-13(32)6-12-17(20(8)33)24(37)19-18(21(12)34)23(36)16-11(25(19)40-2)4-3-9-5-10(7-30-31-27(28)29)15(26(38)39)22(35)14(9)16/h5-7,32-33,35-36H,3-4H2,1-2H3,(H,38,39)(H4,28,29,31)/b30-7+
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n/an/a 3.15E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480460
PNG
(CHEMBL540405)
Show SMILES COc1c2CCc3cc4cnn(-c5ccc(cc5)C(O)=O)c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H22N2O10/c1-12-19(36)10-18-23(26(12)37)30(41)25-24(27(18)38)29(40)22-17(31(25)45-2)8-5-14-9-15-11-34-35(32(42)21(15)28(39)20(14)22)16-6-3-13(4-7-16)33(43)44/h3-4,6-7,9-11,36-37,39-40H,5,8H2,1-2H3,(H,43,44)
PDB

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n/an/a 3.45E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148763
PNG
(CHEMBL3142918 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(O)(=O)C(O)=O)c1=O |r,c:21|
Show InChI InChI=1S/C28H50N3O13PSSi2/c1-18-15-31(24(33)30(22(18)32)13-12-14-40-45(36,37)25(34)35)23-21(43-48(10,11)27(5,6)7)28(19(29)17-46(38,39)44-28)20(42-23)16-41-47(8,9)26(2,3)4/h15,17,20-21,23H,12-14,16,29H2,1-11H3,(H,34,35)(H,36,37)
PDB
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n/an/a 3.70E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148764
PNG
(CHEMBL3142919 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(O)(=O)C(=O)OCc2ccccc2)c1=O |r,c:21|
Show InChI InChI=1S/C35H56N3O13PSSi2/c1-24-20-38(31(40)37(29(24)39)18-15-19-47-52(42,43)32(41)46-21-25-16-13-12-14-17-25)30-28(50-55(10,11)34(5,6)7)35(26(36)23-53(44,45)51-35)27(49-30)22-48-54(8,9)33(2,3)4/h12-14,16-17,20,23,27-28,30H,15,18-19,21-22,36H2,1-11H3,(H,42,43)
PDB
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n/an/a 3.80E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480459
PNG
(CHEMBL552100)
Show SMILES COc1c2CCc3cc4cn[nH]c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C26H18N2O8/c1-8-13(29)6-12-17(20(8)30)24(34)19-18(21(12)31)23(33)16-11(25(19)36-2)4-3-9-5-10-7-27-28-26(35)15(10)22(32)14(9)16/h5-7,29-30,32-33H,3-4H2,1-2H3,(H,28,35)
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n/an/a 4.06E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480470
PNG
(CHEMBL564339)
Show SMILES COc1c2CCc3cc4cnn(CC(O)=O)c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C28H20N2O10/c1-9-14(31)6-13-19(22(9)34)26(38)21-20(23(13)35)25(37)18-12(27(21)40-2)4-3-10-5-11-7-29-30(8-15(32)33)28(39)17(11)24(36)16(10)18/h5-7,31,34,36-37H,3-4,8H2,1-2H3,(H,32,33)
PDB

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n/an/a 4.62E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148762
PNG
(CHEMBL3142917 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES [Na+].COC(=O)P([O-])(=O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:35|
Show InChI InChI=1S/C29H52N3O13PSSi2/c1-19-16-32(25(34)31(23(19)33)14-13-15-41-46(36,37)26(35)40-8)24-22(44-49(11,12)28(5,6)7)29(20(30)18-47(38,39)45-29)21(43-24)17-42-48(9,10)27(2,3)4/h16,18,21-22,24H,13-15,17,30H2,1-12H3,(H,36,37)/p-1
PDB
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n/an/a 4.70E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480454
PNG
(CHEMBL538448)
Show SMILES COc1c2CCc3cc(\C=N\NC(=O)c4ccccc4O)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H24N2O11/c1-12-19(37)10-17-23(26(12)38)30(42)25-24(27(17)39)29(41)22-16(31(25)46-2)8-7-13-9-14(21(33(44)45)28(40)20(13)22)11-34-35-32(43)15-5-3-4-6-18(15)36/h3-6,9-11,36-38,40-41H,7-8H2,1-2H3,(H,35,43)(H,44,45)/b34-11+
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n/an/a 6.09E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480458
PNG
(CHEMBL554095)
Show SMILES COc1c2CCc3cc4cnn(CCOC(C)=O)c(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C30H24N2O10/c1-11-17(34)9-16-21(24(11)35)28(39)23-22(25(16)36)27(38)20-15(29(23)41-3)5-4-13-8-14-10-31-32(6-7-42-12(2)33)30(40)19(14)26(37)18(13)20/h8-10,34-35,37-38H,4-7H2,1-3H3
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n/an/a 6.28E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148760
PNG
(CHEMBL3142914 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES CCOC(=O)P(O)(=O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:36|
Show InChI InChI=1S/C30H54N3O13PSSi2/c1-13-41-27(36)47(37,38)42-16-14-15-32-24(34)20(2)17-33(26(32)35)25-23(45-50(11,12)29(6,7)8)30(21(31)19-48(39,40)46-30)22(44-25)18-43-49(9,10)28(3,4)5/h17,19,22-23,25H,13-16,18,31H2,1-12H3,(H,37,38)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480457
PNG
(CHEMBL557286)
Show SMILES CCCn1ncc2cc3CCc4c(OC)c5C(=O)c6c(O)c(C)c(O)cc6C(=O)c5c(O)c4-c3c(O)c2c1=O
Show InChI InChI=1S/C29H24N2O8/c1-4-7-31-29(38)18-13(10-30-31)8-12-5-6-14-19(17(12)25(18)35)26(36)21-22(28(14)39-3)27(37)20-15(24(21)34)9-16(32)11(2)23(20)33/h8-10,32-33,35-36H,4-7H2,1-3H3
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n/an/a 6.34E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480464
PNG
(CHEMBL550839)
Show SMILES COc1c2CCc3cc4C(O)N(N(C)C)C(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C28H24N2O9/c1-9-14(31)8-12-17(21(9)32)25(36)20-19(22(12)33)24(35)16-11(26(20)39-4)6-5-10-7-13-18(23(34)15(10)16)28(38)30(27(13)37)29(2)3/h7-8,27,31-32,34-35,37H,5-6H2,1-4H3
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n/an/a 7.70E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50100110
PNG
(1-[4-Amino-9-(tert-butyl-dimethyl-silanyloxy)-6-(t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O |c:21|
Show InChI InChI=1S/C27H49N3O9SSi2/c1-18-15-30(24(33)29(22(18)32)13-12-14-31)23-21(38-42(10,11)26(5,6)7)27(19(28)17-40(34,35)39-27)20(37-23)16-36-41(8,9)25(2,3)4/h15,17,20-21,23,31H,12-14,16,28H2,1-11H3
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n/an/a 8.10E+3n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148761
PNG
(CHEMBL3142920 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES COC(=O)P(=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:36|
Show InChI InChI=1S/C30H54N3O13PSSi2/c1-20-17-33(26(35)32(24(20)34)15-14-16-42-47(37,41-9)27(36)40-8)25-23(45-50(12,13)29(5,6)7)30(21(31)19-48(38,39)46-30)22(44-25)18-43-49(10,11)28(2,3)4/h17,19,22-23,25H,14-16,18,31H2,1-13H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480462
PNG
(CHEMBL561566)
Show SMILES CO\N=C\c1cc2CCc3c(OC)c4C(=O)c5c(O)c(C)c(O)cc5C(=O)c4c(O)c3-c2c(O)c1C(O)=O
Show InChI InChI=1S/C27H21NO10/c1-9-14(29)7-13-18(21(9)30)25(34)20-19(22(13)31)24(33)17-12(26(20)37-2)5-4-10-6-11(8-28-38-3)16(27(35)36)23(32)15(10)17/h6-8,29-30,32-33H,4-5H2,1-3H3,(H,35,36)/b28-8+
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n/an/a 1.25E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480453
PNG
(CHEMBL554301)
Show SMILES COc1c2CCc3cc(C(O)=O)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C26H18O11/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)37-2)4-3-8-5-11(25(33)34)16(26(35)36)21(30)13(8)14/h5-6,27-28,30-31H,3-4H2,1-2H3,(H,33,34)(H,35,36)
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n/an/a 1.32E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480452
PNG
(CHEMBL538878)
Show SMILES COc1c2CCc3cc(\C=N\NC(=O)c4ccccc4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H24N2O10/c1-13-19(36)11-18-23(26(13)37)30(41)25-24(27(18)38)29(40)22-17(31(25)45-2)9-8-15-10-16(21(33(43)44)28(39)20(15)22)12-34-35-32(42)14-6-4-3-5-7-14/h3-7,10-12,36-37,39-40H,8-9H2,1-2H3,(H,35,42)(H,43,44)/b34-12+
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n/an/a 1.46E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480449
PNG
(CHEMBL554975)
Show SMILES COc1c2CCc3cc4C5SCC(N5C(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12)C(O)=O
Show InChI InChI=1S/C29H21NO10S/c1-8-14(31)6-11-17(21(8)32)25(36)20-19(22(11)33)24(35)16-10(26(20)40-2)4-3-9-5-12-18(23(34)15(9)16)27(37)30-13(29(38)39)7-41-28(12)30/h5-6,13,28,31-32,34-35H,3-4,7H2,1-2H3,(H,38,39)
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n/an/a 2.00E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480468
PNG
(CHEMBL538947)
Show SMILES COc1c2CCc3cc(\C=N\NS(=O)(=O)c4ccc(C)cc4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H26N2O11S/c1-13-4-7-17(8-5-13)47(44,45)35-34-12-16-10-15-6-9-18-23(21(15)29(39)22(16)33(42)43)30(40)25-26(32(18)46-3)31(41)24-19(28(25)38)11-20(36)14(2)27(24)37/h4-5,7-8,10-12,35-37,39-40H,6,9H2,1-3H3,(H,42,43)/b34-12+
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n/an/a 2.20E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50011181
PNG
((PFA)dihydroxyphosphinecarboxylic acid oxide | CHE...)
Show SMILES OC(=O)P(O)(O)=O
Show InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50480451
PNG
(CHEMBL552987)
Show SMILES COc1c2CCc3cc(\C=N\C45CC6CC(CC(C6)C4)C5)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12 |TLB:14:15:13.18.12:19,THB:14:13:15.16.20:19,16:15:12:18.17.19,16:17:14.15.20:12|
Show InChI InChI=1S/C36H33NO9/c1-14-22(38)9-21-26(29(14)39)33(43)28-27(30(21)40)32(42)25-20(34(28)46-2)4-3-18-8-19(24(35(44)45)31(41)23(18)25)13-37-36-10-15-5-16(11-36)7-17(6-15)12-36/h8-9,13,15-17,38-39,41-42H,3-7,10-12H2,1-2H3,(H,44,45)/b37-13+
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n/an/a 3.70E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480450
PNG
(CHEMBL538879)
Show SMILES COc1c2CCc3cc(C4NCc5ccccc5N4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H26N2O9/c1-12-19(36)10-16-22(26(12)37)30(41)25-24(27(16)38)29(40)21-15(31(25)44-2)8-7-13-9-17(23(33(42)43)28(39)20(13)21)32-34-11-14-5-3-4-6-18(14)35-32/h3-6,9-10,32,34-37,39-40H,7-8,11H2,1-2H3,(H,42,43)
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n/an/a 4.00E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50011181
PNG
((PFA)dihydroxyphosphinecarboxylic acid oxide | CHE...)
Show SMILES OC(=O)P(O)(O)=O
Show InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50480448
PNG
(CHEMBL549679)
Show SMILES COc1c2CCc3cc4C5NCCCN5C(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C29H24N2O8/c1-10-15(32)9-13-18(22(10)33)26(37)21-20(23(13)34)25(36)17-12(27(21)39-2)5-4-11-8-14-19(24(35)16(11)17)29(38)31-7-3-6-30-28(14)31/h8-9,28,30,32-33,35-36H,3-7H2,1-2H3
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n/an/a 5.60E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480447
PNG
(CHEMBL541701)
Show SMILES COc1c2CCc3cc4C5Sc6ccccc6N5C(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C32H21NO8S/c1-11-17(34)10-14-21(25(11)35)29(39)24-23(26(14)36)28(38)20-13(30(24)41-2)8-7-12-9-15-22(27(37)19(12)20)31(40)33-16-5-3-4-6-18(16)42-32(15)33/h3-6,9-10,32,34-35,37-38H,7-8H2,1-2H3
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n/an/a 9.60E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50192289
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O |c:21|
Show InChI InChI=1S/C25H45N3O8SSi2/c1-16-13-28(22(30)27(8)20(16)29)21-19(35-39(11,12)24(5,6)7)25(17(26)15-37(31,32)36-25)18(34-21)14-33-38(9,10)23(2,3)4/h13,15,18-19,21H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50100110
PNG
(1-[4-Amino-9-(tert-butyl-dimethyl-silanyloxy)-6-(t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O |c:21|
Show InChI InChI=1S/C27H49N3O9SSi2/c1-18-15-30(24(33)29(22(18)32)13-12-14-31)23-21(38-42(10,11)26(5,6)7)27(19(28)17-40(34,35)39-27)20(37-23)16-36-41(8,9)25(2,3)4/h15,17,20-21,23,31H,12-14,16,28H2,1-11H3
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Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480456
PNG
(CHEMBL540406)
Show SMILES COc1c2CCc3cc4cnn(CC(O)=O)c(=O)c4c(OCc4ccccc4)c3-c2c(OCc2ccccc2)c2C(=O)c3cc(OCc4ccccc4)c(C)c(OCc4ccccc4)c3C(=O)c12
Show InChI InChI=1S/C56H44N2O10/c1-33-42(65-29-34-15-7-3-8-16-34)26-41-47(52(33)66-30-35-17-9-4-10-18-35)51(62)49-48(50(41)61)55(68-32-37-21-13-6-14-22-37)46-40(53(49)64-2)24-23-38-25-39-27-57-58(28-43(59)60)56(63)45(39)54(44(38)46)67-31-36-19-11-5-12-20-36/h3-22,25-27H,23-24,28-32H2,1-2H3,(H,59,60)
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n/an/a 1.06E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480472
PNG
(CHEMBL538450)
Show SMILES COc1c2CCc3cc4C5NCc6ccccc6N5C(=O)c4c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C33H24N2O8/c1-12-19(36)10-16-22(26(12)37)30(41)25-24(27(16)38)29(40)21-15(31(25)43-2)8-7-13-9-17-23(28(39)20(13)21)33(42)35-18-6-4-3-5-14(18)11-34-32(17)35/h3-6,9-10,32,34,36-37,39-40H,7-8,11H2,1-2H3
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n/an/a 1.08E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480467
PNG
(CHEMBL538880)
Show SMILES COc1c2CCc3cc(\C=N\NC(C)(C)C)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12
Show InChI InChI=1S/C30H28N2O9/c1-11-16(33)9-15-20(23(11)34)27(38)22-21(24(15)35)26(37)19-14(28(22)41-5)7-6-12-8-13(10-31-32-30(2,3)4)18(29(39)40)25(36)17(12)19/h8-10,32-34,36-37H,6-7H2,1-5H3,(H,39,40)/b31-10+
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n/an/a 1.22E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480474
PNG
(CHEMBL539709)
Show SMILES COC(=O)Oc1cc2C(=O)c3c(O)c-4c(CCc5cc6cnn(-c7ccccc7)c(=O)c6c(O)c-45)c(OC)c3C(=O)c2c(O)c1C
Show InChI InChI=1S/C34H24N2O10/c1-14-20(46-34(43)45-3)12-19-24(27(14)37)31(41)26-25(28(19)38)30(40)23-18(32(26)44-2)10-9-15-11-16-13-35-36(17-7-5-4-6-8-17)33(42)22(16)29(39)21(15)23/h4-8,11-13,37,39-40H,9-10H2,1-3H3
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n/an/a 2.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148760
PNG
(CHEMBL3142914 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES CCOC(=O)P(O)(=O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:36|
Show InChI InChI=1S/C30H54N3O13PSSi2/c1-13-41-27(36)47(37,38)42-16-14-15-32-24(34)20(2)17-33(26(32)35)25-23(45-50(11,12)29(6,7)8)30(21(31)19-48(39,40)46-30)22(44-25)18-43-49(9,10)28(3,4)5/h17,19,22-23,25H,13-16,18,31H2,1-12H3,(H,37,38)
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n/an/a 2.93E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148764
PNG
(CHEMBL3142919 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(O)(=O)C(=O)OCc2ccccc2)c1=O |r,c:21|
Show InChI InChI=1S/C35H56N3O13PSSi2/c1-24-20-38(31(40)37(29(24)39)18-15-19-47-52(42,43)32(41)46-21-25-16-13-12-14-17-25)30-28(50-55(10,11)34(5,6)7)35(26(36)23-53(44,45)51-35)27(49-30)22-48-54(8,9)33(2,3)4/h12-14,16-17,20,23,27-28,30H,15,18-19,21-22,36H2,1-11H3,(H,42,43)
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n/an/a 3.12E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480465
PNG
(CHEMBL554982)
Show SMILES CCCn1ncc2cc3CCc4c(OC)c5C(=O)c6c(OC(C)=O)c(C)c(OC(C)=O)cc6C(=O)c5c(OC(C)=O)c4-c3c(OC(C)=O)c2c1=O
Show InChI InChI=1S/C37H32N2O12/c1-8-11-39-37(46)26-21(14-38-39)12-20-9-10-22-27(25(20)35(26)50-18(5)42)36(51-19(6)43)29-30(34(22)47-7)32(45)28-23(31(29)44)13-24(48-16(3)40)15(2)33(28)49-17(4)41/h12-14H,8-11H2,1-7H3
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n/an/a>3.33E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480473
PNG
(CHEMBL540407)
Show SMILES COc1c2CCc3cc4cnn(-c5ccccc5)c(=O)c4c(OC(C)=O)c3-c2c(OC(C)=O)c2C(=O)c3cc(OC(C)=O)c(C)c(OC(C)=O)c3C(=O)c12
Show InChI InChI=1S/C40H30N2O12/c1-17-27(51-18(2)43)15-26-31(36(17)52-19(3)44)35(48)33-32(34(26)47)39(54-21(5)46)30-25(37(33)50-6)13-12-22-14-23-16-41-42(24-10-8-7-9-11-24)40(49)29(23)38(28(22)30)53-20(4)45/h7-11,14-16H,12-13H2,1-6H3
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n/an/a>3.33E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480463
PNG
(CHEMBL552765)
Show SMILES CCCn1ncc2cc3CCc4c(OC)c5C(=O)c6c(OC(C)=O)c(C)c(OC(=O)OC)cc6C(=O)c5c(O)c4-c3c(O)c2c1=O
Show InChI InChI=1S/C33H28N2O11/c1-6-9-35-32(41)21-16(12-34-35)10-15-7-8-17-22(20(15)27(21)38)28(39)24-25(31(17)43-4)29(40)23-18(26(24)37)11-19(46-33(42)44-5)13(2)30(23)45-14(3)36/h10-12,38-39H,6-9H2,1-5H3
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n/an/a>3.33E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay

Antimicrob Agents Chemother 52: 361-4 (2008)


Article DOI: 10.1128/aac.00883-07
BindingDB Entry DOI: 10.7270/Q2C2507R
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148762
PNG
(CHEMBL3142917 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES [Na+].COC(=O)P([O-])(=O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:35|
Show InChI InChI=1S/C29H52N3O13PSSi2/c1-19-16-32(25(34)31(23(19)33)14-13-15-41-46(36,37)26(35)40-8)24-22(44-49(11,12)28(5,6)7)29(20(30)18-47(38,39)45-29)21(43-24)17-42-48(9,10)27(2,3)4/h16,18,21-22,24H,13-15,17,30H2,1-12H3,(H,36,37)/p-1
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n/an/a 3.94E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148763
PNG
(CHEMBL3142918 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(O)(=O)C(O)=O)c1=O |r,c:21|
Show InChI InChI=1S/C28H50N3O13PSSi2/c1-18-15-31(24(33)30(22(18)32)13-12-14-40-45(36,37)25(34)35)23-21(43-48(10,11)27(5,6)7)28(19(29)17-46(38,39)44-28)20(42-23)16-41-47(8,9)26(2,3)4/h15,17,20-21,23H,12-14,16,29H2,1-11H3,(H,34,35)(H,36,37)
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n/an/a 4.37E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50148761
PNG
(CHEMBL3142920 | [1-[2',5'-Bis-O-(tert-butyldimethy...)
Show SMILES COC(=O)P(=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |r,c:36|
Show InChI InChI=1S/C30H54N3O13PSSi2/c1-20-17-33(26(35)32(24(20)34)15-14-16-42-47(37,41-9)27(36)40-8)25-23(45-50(12,13)29(5,6)7)30(21(31)19-48(38,39)46-30)22(44-25)18-43-49(10,11)28(2,3)4/h17,19,22-23,25H,14-16,18,31H2,1-13H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand

J Med Chem 47: 3418-26 (2004)


Article DOI: 10.1021/jm031045o
BindingDB Entry DOI: 10.7270/Q2B857KW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50370476
PNG
(Combivir | ZIDOVUDINE TRIPHOSPHATE)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
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n/an/an/a>6.00E+4n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50205415
PNG
(({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
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n/an/an/a 2.10E+3n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50118233
PNG
(2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) ...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
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n/an/an/a 2.50E+3n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50484279
PNG
(CHEMBL1830935)
Show SMILES Nc1nc(O)c2ncn([C@@H]3C[C@@H](N=[N+]=[N-])[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c2n1 |r|
Show InChI InChI=1S/C10H15N8O12P3/c11-10-14-8-7(9(19)15-10)13-3-18(8)6-1-4(16-17-12)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,14,15,19)/t4-,5+,6+/m1/s1
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n/an/an/a 230n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50367094
PNG
(DEOXYCYTIDINE | EN300-6477283)
Show SMILES Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50484280
PNG
(CHEMBL1830934)
Show SMILES Nc1nc(N)c2ncn([C@@H]3C[C@@H](N=[N+]=[N-])[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c2n1 |r|
Show InChI InChI=1S/C10H16N9O11P3/c11-8-7-9(16-10(12)15-8)19(3-14-7)6-1-4(17-18-13)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,12,15,16)/t4-,5+,6+/m1/s1
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n/an/an/a 2.00E+4n/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA

Eur J Med Chem 46: 3832-44 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.051
BindingDB Entry DOI: 10.7270/Q2RN3BQP
More data for this
Ligand-Target Pair
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