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Compile Data Set for Download or QSAR

Found 281 hits with Last Name = 'turpin' and Initial = 'ja'   
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
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2797
PNG
(4-(N-Ethoxycarbonyl)amino-3,3-dimethyl-4,4-dimetho...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-[#6]-[#6]\[#6]=[#6](/c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31)
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n/an/a 16n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2809
PNG
(Alkenyldiarylmethanes (ADAM) 6b | CHEMBL105859 | M...)
Show SMILES COC(=O)CCC\C=C(\c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
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n/an/a 74n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2778
PNG
(Alkenyldiarylmethane (ADAM) 20a | Alkenyldiarylmet...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C28H34O8/c1-8-36-24(29)12-10-9-11-21(19-13-17(2)25(32-4)22(15-19)27(30)34-6)20-14-18(3)26(33-5)23(16-20)28(31)35-7/h11,13-16H,8-10,12H2,1-7H3
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n/an/a 181n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2777
PNG
(Alkenyldiarylmethane (ADAM) 19a | Alkenyldiarylmet...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C26H28Cl2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3
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n/an/a 233n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2775
PNG
(Alkenyldiarylmethane (ADAM) 17a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2753
PNG
(Alkenyldiarylmethanes (ADAM) 22 | CHEMBL294840 | M...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2775
PNG
(Alkenyldiarylmethane (ADAM) 17a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2753
PNG
(Alkenyldiarylmethanes (ADAM) 22 | CHEMBL294840 | M...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2775
PNG
(Alkenyldiarylmethane (ADAM) 17a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2753
PNG
(Alkenyldiarylmethanes (ADAM) 22 | CHEMBL294840 | M...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2779
PNG
(Alkenyldiarylmethane (ADAM) 21a | Alkenyldiarylmet...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C26H28Br2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3
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n/an/a 359n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2739
PNG
(Alkenyldiarylmethane (ADAM) 1 | Alkenyldiarylmetha...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H28Br2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
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n/an/a 380n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50073628
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid 2-[(E)-3...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCOC(=O)\C=C\c2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C20H18O8/c21-15-5-1-13(11-17(15)23)3-7-19(25)27-9-10-28-20(26)8-4-14-2-6-16(22)18(24)12-14/h1-8,11-12,21-24H,9-10H2/b7-3+,8-4+
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n/an/a 400n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50073628
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid 2-[(E)-3...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCOC(=O)\C=C\c2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C20H18O8/c21-15-5-1-13(11-17(15)23)3-7-19(25)27-9-10-28-20(26)8-4-14-2-6-16(22)18(24)12-14/h1-8,11-12,21-24H,9-10H2/b7-3+,8-4+
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n/an/a 400n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2844
PNG
(Alkenyldiarylmethane (ADAM) 12c | Methyl 3,3-Dichl...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C26H28Cl2O8/c1-32-22(29)10-8-6-7-9-17(15-11-18(25(30)35-4)23(33-2)20(27)13-15)16-12-19(26(31)36-5)24(34-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3
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n/an/a 470n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2803
PNG
(Alkenyldiarylmethanes (ADAM) 50a | CHEMBL131761 | ...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Br)c1-[#8]-[#6])-[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#8]-[#6]-1=O)\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H25Br2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3
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n/an/a 499n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2811
PNG
(Alkenyldiarylmethane (ADAM) 8b | Alkenyldiarylmeth...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H28O8/c1-29-21-12-10-16(14-19(21)24(27)32-4)18(8-6-7-9-23(26)31-3)17-11-13-22(30-2)20(15-17)25(28)33-5/h8,10-15H,6-7,9H2,1-5H3
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n/an/a 504n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2807
PNG
(Alkenyldiarylmethane (ADAM) 4b | Alkenyldiarylmeth...)
Show SMILES COC(=O)CCC\C=C(\c1cc(C)c(OC)c(c1)C(=O)OC)c1cc(Cl)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3/b18-9-
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n/an/a 516n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2808
PNG
(Alkenyldiarylmethane (ADAM) 5b | Alkenyldiarylmeth...)
Show SMILES COC(=O)CCC\C=C(\c1ccc(OC)c(c1)C(=O)OC)c1cc(Cl)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C25H27ClO8/c1-30-21-11-10-15(12-18(21)24(28)33-4)17(8-6-7-9-22(27)31-2)16-13-19(25(29)34-5)23(32-3)20(26)14-16/h8,10-14H,6-7,9H2,1-5H3/b17-8-
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n/an/a 587n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2786
PNG
(Alkenyldiarylmethane (ADAM) 28a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]/[#6]-[#6]-[#6]-[#6](=O)-[#7](-[#6])-[#6])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C26H29Cl2NO7/c1-29(2)22(30)10-8-7-9-17(15-11-18(25(31)35-5)23(33-3)20(27)13-15)16-12-19(26(32)36-6)24(34-4)21(28)14-16/h9,11-14H,7-8,10H2,1-6H3
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n/an/a 687n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 700n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)


BindingDB Entry DOI: 10.7270/Q2M61JMB
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076273
PNG
((2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2841
PNG
(6-Azido-3,3-dichloro-4,4-dimethoxy-5,5-bis(methoxy...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#6]-[#6]-[#7]=[N+]=[#7-])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H25Cl2N3O6/c1-32-21-17(23(30)34-3)10-14(12-19(21)25)16(8-6-5-7-9-28-29-27)15-11-18(24(31)35-4)22(33-2)20(26)13-15/h8,10-13H,5-7,9H2,1-4H3
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n/an/a 800n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2774
PNG
(Alkenyldiarylmethane (ADAM) 16a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C27H32O8/c1-16-12-18(14-21(24(16)32-4)26(29)34-6)20(10-8-9-11-23(28)31-3)19-13-17(2)25(33-5)22(15-19)27(30)35-7/h10,12-15H,8-9,11H2,1-7H3
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n/an/a 1.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2774
PNG
(Alkenyldiarylmethane (ADAM) 16a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C27H32O8/c1-16-12-18(14-21(24(16)32-4)26(29)34-6)20(10-8-9-11-23(28)31-3)19-13-17(2)25(33-5)22(15-19)27(30)35-7/h10,12-15H,8-9,11H2,1-7H3
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n/an/a 1.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2775
PNG
(Alkenyldiarylmethane (ADAM) 17a | Alkenyldiarylmet...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 1.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2765
PNG
(4,4-Dimethoxy-3,3-di(methoxycarbonyl)-5,5-dimethyl...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](/c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C27H34O6/c1-8-9-10-11-12-21(19-13-17(2)24(30-4)22(15-19)26(28)32-6)20-14-18(3)25(31-5)23(16-20)27(29)33-7/h12-16H,8-11H2,1-7H3
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n/an/a 1.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2845
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(methoxycarbonyl...)
Show SMILES [#6]-[#6]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C26H28Cl2O7/c1-6-17(29)9-7-8-10-18(15-11-19(25(30)34-4)23(32-2)21(27)13-15)16-12-20(26(31)35-5)24(33-3)22(28)14-16/h10-14H,6-9H2,1-5H3
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n/an/a 1.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076273
PNG
((2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2842
PNG
(5,5-Dichloro-4,4-dimethoxy-5,5-bis(methoxycarbonyl...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C27H31Cl2NO8/c1-6-30-27(33)38-11-9-7-8-10-18(16-12-19(25(31)36-4)23(34-2)21(28)14-16)17-13-20(26(32)37-5)24(35-3)22(29)15-17/h10,12-15H,6-9,11H2,1-5H3,(H,30,33)
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n/an/a 1.20E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2841
PNG
(6-Azido-3,3-dichloro-4,4-dimethoxy-5,5-bis(methoxy...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#6]-[#6]-[#7]=[N+]=[#7-])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H25Cl2N3O6/c1-32-21-17(23(30)34-3)10-14(12-19(21)25)16(8-6-5-7-9-28-29-27)15-11-18(24(31)35-4)22(33-2)20(26)13-15/h8,10-13H,5-7,9H2,1-4H3
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n/an/a 1.30E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50073631
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid 1-carbox...)
Show SMILES OC(=O)C(COC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C21H18O10/c22-14-5-1-12(9-16(14)24)3-7-19(26)30-11-18(21(28)29)31-20(27)8-4-13-2-6-15(23)17(25)10-13/h1-10,18,22-25H,11H2,(H,28,29)/b7-3+,8-4+
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n/an/a 1.70E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076281
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid 2-carbox...)
Show SMILES OC(=O)C(COC(=O)\C=C\c1ccc(O)c(O)c1)NC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C21H19NO9/c23-15-5-1-12(9-17(15)25)3-7-19(27)22-14(21(29)30)11-31-20(28)8-4-13-2-6-16(24)18(26)10-13/h1-10,14,23-26H,11H2,(H,22,27)(H,29,30)/b7-3+,8-4+
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n/an/a 1.70E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2815
PNG
(Alkenyldiarylmethane (ADAM) 12b | Alkenyldiarylmet...)
Show SMILES COC(=O)CCCCCc1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C17H24O5/c1-12-10-13(8-6-5-7-9-15(18)20-2)11-14(16(12)21-3)17(19)22-4/h10-11H,5-9H2,1-4H3
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n/an/a 1.75E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 10: 283-90 (2002)


Article DOI: 10.1016/s0968-0896(01)00282-6
BindingDB Entry DOI: 10.7270/Q2SQ8XM8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2839
PNG
(6-Bromo-3,3-dichloro-4,4-dimethoxy-5,5-bis(methoxy...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#6]-[#6]Br)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H25BrCl2O6/c1-30-21-17(23(28)32-3)10-14(12-19(21)26)16(8-6-5-7-9-25)15-11-18(24(29)33-4)22(31-2)20(27)13-15/h8,10-13H,5-7,9H2,1-4H3
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n/an/a 1.90E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2753
PNG
(Alkenyldiarylmethanes (ADAM) 22 | CHEMBL294840 | M...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 1.90E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2796
PNG
(4-(N-Ethoxycarbonyl)amino-3,3-dichloro-4,4-dimetho...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-[#6]-[#6]\[#6]=[#6](/c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H27Cl2NO8/c1-6-36-25(31)28-9-7-8-16(14-10-17(23(29)34-4)21(32-2)19(26)12-14)15-11-18(24(30)35-5)22(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)
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n/an/a 1.93E+3n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)


BindingDB Entry DOI: 10.7270/Q2M61JMB
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076276
PNG
((E)-3-(3,4-Diacetoxy-phenyl)-acrylic acid 1-carbox...)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCC(OC(=O)\C=C\c2ccc(OC(C)=O)c(OC(C)=O)c2)C(O)=O)cc1OC(C)=O
Show InChI InChI=1S/C29H26O14/c1-16(30)39-22-9-5-20(13-24(22)41-18(3)32)7-11-27(34)38-15-26(29(36)37)43-28(35)12-8-21-6-10-23(40-17(2)31)25(14-21)42-19(4)33/h5-14,26H,15H2,1-4H3,(H,36,37)/b11-7+,12-8+
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n/an/a 2.10E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2836
PNG
(Alkenyldiarylmethane (ADAM) 3c | Methyl 3,3-Dichlo...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C23H22Cl2O8/c1-29-19(26)7-6-14(12-8-15(22(27)32-4)20(30-2)17(24)10-12)13-9-16(23(28)33-5)21(31-3)18(25)11-13/h6,8-11H,7H2,1-5H3
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n/an/a 2.20E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 42: 4861-74 (1999)


Article DOI: 10.1021/jm990343b
BindingDB Entry DOI: 10.7270/Q2J67F4G
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2795
PNG
(4-(N-Methoxycarbonyl)amino-3,3-dibromo-4,4-dimetho...)
Show SMILES [#6]-[#8]-[#6](=O)-[#7]-[#6]-[#6]\[#6]=[#6](/c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H25Br2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30)
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n/an/a 2.39E+3n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)


BindingDB Entry DOI: 10.7270/Q2M61JMB
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076275
PNG
((E)-3-(3,4-Diacetoxy-phenyl)-acrylic acid 2-[(E)-3...)
Show SMILES COC(=O)C(COC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1
Show InChI InChI=1S/C30H29NO13/c1-17(32)41-24-10-6-21(14-26(24)43-19(3)34)8-12-28(36)31-23(30(38)39-5)16-40-29(37)13-9-22-7-11-25(42-18(2)33)27(15-22)44-20(4)35/h6-15,23H,16H2,1-5H3,(H,31,36)/b12-8+,13-9+
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n/an/a 2.50E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076280
PNG
((E)-3-(3,4-Diacetoxy-phenyl)-acrylic acid (R)-2-[(...)
Show SMILES COC(=O)[C@@H](COC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1
Show InChI InChI=1S/C30H29NO13/c1-17(32)41-24-10-6-21(14-26(24)43-19(3)34)8-12-28(36)31-23(30(38)39-5)16-40-29(37)13-9-22-7-11-25(42-18(2)33)27(15-22)44-20(4)35/h6-15,23H,16H2,1-5H3,(H,31,36)/b12-8+,13-9+/t23-/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076279
PNG
((E)-3-(3,4-Diacetoxy-phenyl)-acrylic acid (S)-2-[(...)
Show SMILES COC(=O)[C@H](COC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)\C=C\c1ccc(OC(C)=O)c(OC(C)=O)c1
Show InChI InChI=1S/C30H29NO13/c1-17(32)41-24-10-6-21(14-26(24)43-19(3)34)8-12-28(36)31-23(30(38)39-5)16-40-29(37)13-9-22-7-11-25(42-18(2)33)27(15-22)44-20(4)35/h6-15,23H,16H2,1-5H3,(H,31,36)/b12-8+,13-9+/t23-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50076276
PNG
((E)-3-(3,4-Diacetoxy-phenyl)-acrylic acid 1-carbox...)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCC(OC(=O)\C=C\c2ccc(OC(C)=O)c(OC(C)=O)c2)C(O)=O)cc1OC(C)=O
Show InChI InChI=1S/C29H26O14/c1-16(30)39-22-9-5-20(13-24(22)41-18(3)32)7-11-27(34)38-15-26(29(36)37)43-28(35)12-8-21-6-10-23(40-17(2)31)25(14-21)42-19(4)33/h5-14,26H,15H2,1-4H3,(H,36,37)/b11-7+,12-8+
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n/an/a 2.80E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration


J Med Chem 42: 1401-14 (1999)


Article DOI: 10.1021/jm980531m
BindingDB Entry DOI: 10.7270/Q2RJ4HPN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2801
PNG
(4-(N-Isobutyloxycarbonyl)amino-3,3-dimethyl-4,4-di...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(-[#6])c1-[#8]-[#6])-[#6](=[#6]/[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6]-[#6](-[#6])-[#6])\c1cc(-[#6])c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C29H37NO8/c1-17(2)16-38-29(33)30-11-9-10-22(20-12-18(3)25(34-5)23(14-20)27(31)36-7)21-13-19(4)26(35-6)24(15-21)28(32)37-8/h10,12-15,17H,9,11,16H2,1-8H3,(H,30,33)
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n/an/a 2.95E+3n/an/an/an/an/an/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2760
PNG
(4,4-Dimethoxy-3,3-bis(methoxycarbonyl)-1,1-dipheny...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H30O6/c1-6-7-8-9-10-19(17-11-13-22(28-2)20(15-17)24(26)30-4)18-12-14-23(29-3)21(16-18)25(27)31-5/h10-16H,6-9H2,1-5H3
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n/an/a 3.20E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 4092-113 (2001)


Article DOI: 10.1021/jm010212m
BindingDB Entry DOI: 10.7270/Q2XG9PB0
More data for this
Ligand-Target Pair
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