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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Integrase' AND taxid = 11709   
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 2)
BDBM50056908
PNG
((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against strand transfer of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056908
PNG
((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3'-processing of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM506
PNG
(3-({4-[bis(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]...)
Show SMILES Oc1c(C(c2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Show InChI InChI=1S/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-2 Integrase was measured using 3'-processing (3'-proc) assay.


J Med Chem 39: 2472-81 (1996)


Article DOI: 10.1021/jm960074e
BindingDB Entry DOI: 10.7270/Q2DR2W5P
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056938
PNG
(2,6,7-Trihydroxy-9-methyl-xanthen-3-one | CHEMBL17...)
Show SMILES Cc1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against strand transfer of of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056924
PNG
(3,4,5,N-Tetrahydroxy-benzamide | CHEMBL174366 | NS...)
Show SMILES ONC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H7NO5/c9-4-1-3(7(12)8-13)2-5(10)6(4)11/h1-2,9-11,13H,(H,8,12)
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n/an/a 1.60E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against strand transfer of HIV- integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056924
PNG
(3,4,5,N-Tetrahydroxy-benzamide | CHEMBL174366 | NS...)
Show SMILES ONC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H7NO5/c9-4-1-3(7(12)8-13)2-5(10)6(4)11/h1-2,9-11,13H,(H,8,12)
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n/an/a 1.60E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3' processing of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056938
PNG
(2,6,7-Trihydroxy-9-methyl-xanthen-3-one | CHEMBL17...)
Show SMILES Cc1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3'-processing of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50056937
PNG
(3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoi...)
Show SMILES OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
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n/an/a 2.50E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3'-processing of HIV-2 integrase


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 2)
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
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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n/an/an/an/a 2.30n/an/an/an/a



Wuhan University of Technology

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-2 ROD9 integrase


Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.111566
BindingDB Entry DOI: 10.7270/Q2SN0DDN
More data for this
Ligand-Target Pair