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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'bushman' and Initial = 'fd'   
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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50073630
PNG
(2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...)
Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
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+
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n/an/a 130n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50073630
PNG
(2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...)
Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
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+
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n/an/a 150n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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 250n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088352
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O |w:26.28|
Show InChI InChI=1S/C30H40N8O6/c1-14-6-5-7-16-18(14)23(39)20-17(30(16,2)44)12-15-19(24(20)40)25(41)21(26(42)22(15)36(3)4)27(43)34-13-37-8-10-38(11-9-37)29(33)35-28(31)32/h5-7,15,17,19-22,44H,8-13H2,1-4H3,(H,34,43)(H5,31,32,33,35)/t15-,17+,19?,20?,21?,22+,30?/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088252
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4',7,7...)
Show SMILES CC1(C)CC2(CC(C)(C)c3c2c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3Br)c2c1c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c2Br
Show InChI InChI=1S/C21H20Br4O16S4/c1-19(2)5-21(9-7(19)11(22)15(38-42(26,27)28)17(13(9)24)40-44(32,33)34)6-20(3,4)8-10(21)14(25)18(41-45(35,36)37)16(12(8)23)39-43(29,30)31/h5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-4
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n/an/a 350n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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 460n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088358
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCNC(CO)(CO)CO)C1=O)C(=O)c1c(C)cccc1C3(C)O
Show InChI InChI=1S/C28H37N3O9/c1-13-6-5-7-15-17(13)22(35)19-16(27(15,2)40)8-14-18(23(19)36)24(37)20(25(38)21(14)31(3)4)26(39)29-12-30-28(9-32,10-33)11-34/h5-7,14,16,18-21,30,32-34,40H,8-12H2,1-4H3,(H,29,39)/t14-,16+,18?,19?,20?,21+,27?/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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 540n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 600n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23408
PNG
(2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-ch...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(O)c(O)c(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
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n/an/a 600n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088359
PNG
(3,5-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,4...)
Show SMILES OC1C(CC(O)(CC1OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C/c1ccc(O)c(O)c1 |(5.46,-3.6,;5.46,-2.24,;6.59,-.7,;8.81,-.7,;9.95,-2.24,;9.95,-3.8,;8.81,-3.69,;6.59,-3.69,;6.59,-5.2,;7.98,-5.83,;9.35,-5.13,;7.98,-7.41,;9.28,-8.06,;10.55,-7.19,;10.55,-5.53,;11.74,-4.69,;13.18,-5.43,;14.54,-4.77,;13.18,-7.23,;14.57,-7.85,;11.91,-7.88,;9.95,-.68,;11.38,.16,;8.79,.5,;6.63,.6,;4.99,1.65,;3.59,.89,;4.99,3.31,;3.7,4.06,;2.43,3.26,;2.43,1.78,;1.1,1.09,;-.16,1.85,;-1.52,1.15,;-.16,3.31,;-1.48,4.11,;1.14,4.04,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3-,8-4-
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n/an/a 640n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088359
PNG
(3,5-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,4...)
Show SMILES OC1C(CC(O)(CC1OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C/c1ccc(O)c(O)c1 |(5.46,-3.6,;5.46,-2.24,;6.59,-.7,;8.81,-.7,;9.95,-2.24,;9.95,-3.8,;8.81,-3.69,;6.59,-3.69,;6.59,-5.2,;7.98,-5.83,;9.35,-5.13,;7.98,-7.41,;9.28,-8.06,;10.55,-7.19,;10.55,-5.53,;11.74,-4.69,;13.18,-5.43,;14.54,-4.77,;13.18,-7.23,;14.57,-7.85,;11.91,-7.88,;9.95,-.68,;11.38,.16,;8.79,.5,;6.63,.6,;4.99,1.65,;3.59,.89,;4.99,3.31,;3.7,4.06,;2.43,3.26,;2.43,1.78,;1.1,1.09,;-.16,1.85,;-1.52,1.15,;-.16,3.31,;-1.48,4.11,;1.14,4.04,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3-,8-4-
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n/an/a 660n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088356
PNG
(1,3-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-4,5...)
Show SMILES OC1CC(CC(OC(=O)\C=C/c2ccc(O)c(O)c2)C1O)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4-
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n/an/a 680n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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 790n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088352
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O |w:26.28|
Show InChI InChI=1S/C30H40N8O6/c1-14-6-5-7-16-18(14)23(39)20-17(30(16,2)44)12-15-19(24(20)40)25(41)21(26(42)22(15)36(3)4)27(43)34-13-37-8-10-38(11-9-37)29(33)35-28(31)32/h5-7,15,17,19-22,44H,8-13H2,1-4H3,(H,34,43)(H5,31,32,33,35)/t15-,17+,19?,20?,21?,22+,30?/m1/s1
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088353
PNG
(5-(3,4-Dihydroxy-phenyl)-3-hydroxy-pentanoic acid ...)
Show SMILES OC(CCc1ccc(O)c(O)c1)CC(=O)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C26H26O10/c27-16(4-1-13-2-5-17(28)19(30)7-13)11-25(34)35-24-10-15-9-21(32)22(33)12-23(15)36-26(24)14-3-6-18(29)20(31)8-14/h2-3,5-9,12,16,24,26-33H,1,4,10-11H2/t16?,24-,26-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088349
PNG
(2',3,3',4,4'-pentahydroxychalcone | 3-(3,4-Dihydro...)
Show SMILES Oc1ccc(CCC(=O)c2ccc(O)c(O)c2O)cc1O
Show InChI InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h2-3,5-7,17-21H,1,4H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50077360
PNG
(3,10-Dihydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,1...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21
Show InChI InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50041419
PNG
(1,2,5,8-tetrahydroxy-9,10-anthracenedione | 1,2,5,...)
Show SMILES Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088356
PNG
(1,3-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-4,5...)
Show SMILES OC1CC(CC(OC(=O)\C=C/c2ccc(O)c(O)c2)C1O)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4-
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n/an/a 1.08E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088358
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCNC(CO)(CO)CO)C1=O)C(=O)c1c(C)cccc1C3(C)O
Show InChI InChI=1S/C28H37N3O9/c1-13-6-5-7-15-17(13)22(35)19-16(27(15,2)40)8-14-18(23(19)36)24(37)20(25(38)21(14)31(3)4)26(39)29-12-30-28(9-32,10-33)11-34/h5-7,14,16,18-21,30,32-34,40H,8-12H2,1-4H3,(H,29,39)/t14-,16+,18?,19?,20?,21+,27?/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088350
PNG
(CHEMBL430786 | Sodium; 1-[N'-(4-dimethylamino-3,6,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NNC2(CCCC2)C([O-])=O)C1=O)C(=O)c1c(C)cccc1C3(C)O
Show InChI InChI=1S/C29H35N3O8/c1-13-8-7-9-15-17(13)22(33)19-16(28(15,2)40)12-14-18(23(19)34)24(35)20(25(36)21(14)32(3)4)26(37)30-31-29(27(38)39)10-5-6-11-29/h7-9,14,16,18-21,31,40H,5-6,10-12H2,1-4H3,(H,30,37)(H,38,39)/p-1/t14-,16+,18?,19?,20?,21+,28?/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23408
PNG
(2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-ch...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(O)c(O)c(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088353
PNG
(5-(3,4-Dihydroxy-phenyl)-3-hydroxy-pentanoic acid ...)
Show SMILES OC(CCc1ccc(O)c(O)c1)CC(=O)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C26H26O10/c27-16(4-1-13-2-5-17(28)19(30)7-13)11-25(34)35-24-10-15-9-21(32)22(33)12-23(15)36-26(24)14-3-6-18(29)20(31)8-14/h2-3,5-9,12,16,24,26-33H,1,4,10-11H2/t16?,24-,26-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088252
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4',7,7...)
Show SMILES CC1(C)CC2(CC(C)(C)c3c2c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3Br)c2c1c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c2Br
Show InChI InChI=1S/C21H20Br4O16S4/c1-19(2)5-21(9-7(19)11(22)15(38-42(26,27)28)17(13(9)24)40-44(32,33)34)6-20(3,4)8-10(21)14(25)18(41-45(35,36)37)16(12(8)23)39-43(29,30)31/h5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-4
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088349
PNG
(2',3,3',4,4'-pentahydroxychalcone | 3-(3,4-Dihydro...)
Show SMILES Oc1ccc(CCC(=O)c2ccc(O)c(O)c2O)cc1O
Show InChI InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h2-3,5-7,17-21H,1,4H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088251
PNG
(4,4',7,7'-tetrabromo-3,3,3',3'-tetramethyl-1,1'-sp...)
Show SMILES CC1(C)CC2(CC(C)(C)c3c2c(Br)c(O)c(O)c3Br)c2c1c(Br)c(O)c(O)c2Br
Show InChI InChI=1S/C21H20Br4O4/c1-19(2)5-21(9-7(19)11(22)15(26)17(28)13(9)24)6-20(3,4)8-10(21)14(25)18(29)16(27)12(8)23/h26-29H,5-6H2,1-4H3
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n/an/a 1.78E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088250
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-5,5',6,6...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)cc23)c2cc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)cc12
Show InChI InChI=1S/C21H24O16S4/c1-19(2)9-21(13-7-17(36-40(28,29)30)15(5-11(13)19)34-38(22,23)24)10-20(3,4)12-6-16(35-39(25,26)27)18(8-14(12)21)37-41(31,32)33/h5-8H,9-10H2,1-4H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)/p-4
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088360
PNG
(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088355
PNG
(10-(4-Amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-...)
Show SMILES C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)OC1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO
Show InChI InChI=1S/C26H27NO11/c1-9-21(31)12(27)5-16(37-9)38-14-7-26(36,15(30)8-28)6-11-18(14)25(35)20-19(23(11)33)22(32)10-3-2-4-13(29)17(10)24(20)34/h2-4,9,12,14,16,21,28-29,31,33,35-36H,5-8,27H2,1H3/t9-,12-,14?,16-,21+,26-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088250
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-5,5',6,6...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)cc23)c2cc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)cc12
Show InChI InChI=1S/C21H24O16S4/c1-19(2)9-21(13-7-17(36-40(28,29)30)15(5-11(13)19)34-38(22,23)24)10-20(3,4)12-6-16(35-39(25,26)27)18(8-14(12)21)37-41(31,32)33/h5-8H,9-10H2,1-4H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)/p-4
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM5149
PNG
((2E)-2-cyano-N-{3-[(2E)-2-cyano-3-(3,4-dihydroxyph...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCCNC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)cc1O
Show InChI InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088249
PNG
(5,5'-diiodo-3,3,3',3'-tetramethyl-1,1'-spirobi[2,3...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(I)c(O)cc23)c2cc(O)c(I)cc12
Show InChI InChI=1S/C21H22I2O2/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,24-25H,9-10H2,1-4H3
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n/an/a 3.12E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088251
PNG
(4,4',7,7'-tetrabromo-3,3,3',3'-tetramethyl-1,1'-sp...)
Show SMILES CC1(C)CC2(CC(C)(C)c3c2c(Br)c(O)c(O)c3Br)c2c1c(Br)c(O)c(O)c2Br
Show InChI InChI=1S/C21H20Br4O4/c1-19(2)5-21(9-7(19)11(22)15(26)17(28)13(9)24)6-20(3,4)8-10(21)14(25)18(29)16(27)12(8)23/h26-29H,5-6H2,1-4H3
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n/an/a 3.14E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088350
PNG
(CHEMBL430786 | Sodium; 1-[N'-(4-dimethylamino-3,6,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NNC2(CCCC2)C([O-])=O)C1=O)C(=O)c1c(C)cccc1C3(C)O
Show InChI InChI=1S/C29H35N3O8/c1-13-8-7-9-15-17(13)22(33)19-16(28(15,2)40)12-14-18(23(19)34)24(35)20(25(36)21(14)32(3)4)26(37)30-31-29(27(38)39)10-5-6-11-29/h7-9,14,16,18-21,31,40H,5-6,10-12H2,1-4H3,(H,30,37)(H,38,39)/p-1/t14-,16+,18?,19?,20?,21+,28?/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM67690
PNG
(1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...)
Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088252
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4',7,7...)
Show SMILES CC1(C)CC2(CC(C)(C)c3c2c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3Br)c2c1c(Br)c(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c2Br
Show InChI InChI=1S/C21H20Br4O16S4/c1-19(2)5-21(9-7(19)11(22)15(38-42(26,27)28)17(13(9)24)40-44(32,33)34)6-20(3,4)8-10(21)14(25)18(41-45(35,36)37)16(12(8)23)39-43(29,30)31/h5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-4
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50041419
PNG
(1,2,5,8-tetrahydroxy-9,10-anthracenedione | 1,2,5,...)
Show SMILES Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088355
PNG
(10-(4-Amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-...)
Show SMILES C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)OC1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO
Show InChI InChI=1S/C26H27NO11/c1-9-21(31)12(27)5-16(37-9)38-14-7-26(36,15(30)8-28)6-11-18(14)25(35)20-19(23(11)33)22(32)10-3-2-4-13(29)17(10)24(20)34/h2-4,9,12,14,16,21,28-29,31,33,35-36H,5-8,27H2,1H3/t9-,12-,14?,16-,21+,26-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088255
PNG
(3,3,3',3'-tetramethyl-1,1'-spirobi[2,3-dihydro-1H-...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12
Show InChI InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088357
PNG
(CHEMBL68073 | Tetramethyl-silane)
Show SMILES C[Si](C)(C)C
Show InChI InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088256
PNG
(6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(C=O)c(O)cc23)c2cc(O)c(C=O)cc12
Show InChI InChI=1S/C23H24O4/c1-21(2)11-23(17-7-19(26)13(9-24)5-15(17)21)12-22(3,4)16-6-14(10-25)20(27)8-18(16)23/h5-10,26-27H,11-12H2,1-4H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of strand -transfer (ST) activity in the presence of Mn2+


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50088249
PNG
(5,5'-diiodo-3,3,3',3'-tetramethyl-1,1'-spirobi[2,3...)
Show SMILES CC1(C)CC2(CC(C)(C)c3cc(I)c(O)cc23)c2cc(O)c(I)cc12
Show InChI InChI=1S/C21H22I2O2/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,24-25H,9-10H2,1-4H3
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n/an/a 6.28E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro


J Med Chem 43: 2031-9 (2000)


BindingDB Entry DOI: 10.7270/Q2B56J0B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088347
PNG
(1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4-
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n/an/a 7.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50077357
PNG
(14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-...)
Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(OC)c(OC)cc4c13)c(=O)oc1cc(OS([O-])(=O)=O)c(OC)cc21
Show InChI InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)/p-1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of HIV-1 replication


J Med Chem 42: 1901-7 (1999)


Article DOI: 10.1021/jm9806650
BindingDB Entry DOI: 10.7270/Q2PG1QWC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM67690
PNG
(1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...)
Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
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