Found 19 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Integrase
(Human immunodeficiency virus 1) | BDBM50124971
((2R,3S)-5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetra...)Show SMILES C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O |wU:18.21,1.0,(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.66,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,;4.88,-11.32,;6.23,-12.07,;7.54,-11.3,;6.24,-13.61,;7.58,-14.38,;4.91,-14.4,;4.91,-15.94,)| Show InChI InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31-34,37-38H,1-4H3/t9-,11+/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124967
(5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetramethyl-2...)Show SMILES CC1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)C1C)-c1c(O)cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc12 |(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.65,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;4.91,-14.4,;4.91,-15.94,;6.24,-13.61,;7.58,-14.38,;6.23,-12.07,;7.54,-11.3,;4.88,-11.32,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,)| Show InChI InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124967
(5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetramethyl-2...)Show SMILES CC1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)C1C)-c1c(O)cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc12 |(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.65,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;4.91,-14.4,;4.91,-15.94,;6.24,-13.61,;7.58,-14.38,;6.23,-12.07,;7.54,-11.3,;4.88,-11.32,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,)| Show InChI InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124966
((8R,9R)-2,4,5-Trihydroxy-8,9-dimethyl-1-((2S,3R)-5...)Show SMILES C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3OC(=O)[C@H](C)[C@@H](C)Oc3cc12 |wU:18.21,35.38,1.0,wD:33.36,(12.23,-.68,;10.88,-1.45,;9.55,-.68,;8.22,-1.45,;6.88,-.68,;5.55,-1.45,;4.21,-.68,;2.88,-1.45,;1.54,-.68,;2.88,-3.01,;4.21,-3.78,;4.21,-5.32,;5.55,-3.01,;6.88,-3.78,;6.88,-5.32,;8.22,-3.01,;9.55,-3.78,;9.55,-5.32,;10.88,-3.01,;12.23,-3.79,;4.21,.86,;2.88,1.63,;1.54,.84,;2.88,3.17,;4.21,3.94,;4.21,5.48,;5.55,3.17,;6.88,3.94,;6.88,5.48,;8.22,3.17,;9.41,4.12,;10.9,3.78,;11.86,4.99,;11.58,2.4,;13.12,2.42,;10.9,1.02,;11.88,-.22,;9.41,.67,;8.22,1.63,;6.88,.86,;5.55,1.63,)| Show InChI InChI=1S/C30H26O11/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)27(36)25(19)26(9)35)22-14-6-20-29(41-30(38)10(2)12(4)40-20)28(37)24(14)18(34)8-16(22)32/h5-12,31-34,36-37H,1-4H3/t9-,10-,11+,12-/m1/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124971
((2R,3S)-5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetra...)Show SMILES C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O |wU:18.21,1.0,(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.66,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,;4.88,-11.32,;6.23,-12.07,;7.54,-11.3,;6.24,-13.61,;7.58,-14.38,;4.91,-14.4,;4.91,-15.94,)| Show InChI InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31-34,37-38H,1-4H3/t9-,11+/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124964
(6,8'-Dihydroxy-5,8,5',6'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(O)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.08,-12.58,;-2.99,-11.49,;-1.66,-12.26,;-1.65,-13.8,;-.32,-14.57,;-.3,-16.08,;1.01,-13.77,;2.34,-14.54,;2.36,-16.06,;1.26,-17.16,;3.66,-13.75,;4.99,-14.52,;4.98,-16.06,;6.31,-13.75,;7.66,-14.5,;6.31,-12.21,;7.63,-11.42,;4.97,-11.44,;3.65,-12.23,;2.32,-11.46,;1.01,-12.23,;-.32,-11.49,;-.33,-9.95,;-1.66,-9.18,;-3,-9.95,;-1.66,-7.64,;-.33,-6.87,;-.33,-5.33,;-1.66,-4.56,;1.01,-7.64,;2.33,-6.84,;2.33,-5.3,;1.24,-4.21,;3.67,-7.61,;5,-6.84,;4.99,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.7,-9.9,;5.02,-9.92,;3.67,-9.15,;2.34,-9.95,;1.01,-9.18,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)44-24-10-18-26(33(41-7)29(24)31(13)37)20(36)12-21(39-5)27(18)25-17-9-23-30(32(38)14(2)16(4)43-23)34(42-8)28(17)22(40-6)11-19(25)35/h9-16,35-36H,1-8H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124966
((8R,9R)-2,4,5-Trihydroxy-8,9-dimethyl-1-((2S,3R)-5...)Show SMILES C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3OC(=O)[C@H](C)[C@@H](C)Oc3cc12 |wU:18.21,35.38,1.0,wD:33.36,(12.23,-.68,;10.88,-1.45,;9.55,-.68,;8.22,-1.45,;6.88,-.68,;5.55,-1.45,;4.21,-.68,;2.88,-1.45,;1.54,-.68,;2.88,-3.01,;4.21,-3.78,;4.21,-5.32,;5.55,-3.01,;6.88,-3.78,;6.88,-5.32,;8.22,-3.01,;9.55,-3.78,;9.55,-5.32,;10.88,-3.01,;12.23,-3.79,;4.21,.86,;2.88,1.63,;1.54,.84,;2.88,3.17,;4.21,3.94,;4.21,5.48,;5.55,3.17,;6.88,3.94,;6.88,5.48,;8.22,3.17,;9.41,4.12,;10.9,3.78,;11.86,4.99,;11.58,2.4,;13.12,2.42,;10.9,1.02,;11.88,-.22,;9.41,.67,;8.22,1.63,;6.88,.86,;5.55,1.63,)| Show InChI InChI=1S/C30H26O11/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)27(36)25(19)26(9)35)22-14-6-20-29(41-30(38)10(2)12(4)40-20)28(37)24(14)18(34)8-16(22)32/h5-12,31-34,36-37H,1-4H3/t9-,10-,11+,12-/m1/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124967
(5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetramethyl-2...)Show SMILES CC1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)C1C)-c1c(O)cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc12 |(7.61,-9.78,;6.28,-9.01,;4.93,-9.81,;3.6,-9.04,;2.27,-9.81,;.93,-9.04,;-.41,-9.83,;-1.74,-9.06,;-3.07,-9.81,;-1.74,-7.52,;-.41,-6.73,;-.41,-5.21,;.93,-7.5,;2.25,-6.73,;2.25,-5.19,;3.59,-7.5,;4.92,-6.7,;4.91,-5.16,;6.26,-7.47,;7.59,-6.68,;-.4,-11.35,;-1.74,-12.12,;-3.07,-11.37,;-1.73,-13.66,;-.39,-14.43,;-.39,-15.97,;.94,-13.65,;2.27,-14.4,;2.27,-15.94,;3.58,-13.63,;4.91,-14.4,;4.91,-15.94,;6.24,-13.61,;7.58,-14.38,;6.23,-12.07,;7.54,-11.3,;4.88,-11.32,;3.58,-12.09,;2.25,-11.35,;.93,-12.12,)| Show InChI InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124970
(6-Hydroxy-5,8,5',6',8'-pentamethoxy-2,3,2',3'-tetr...)Show SMILES COc1cc(O)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.58,;-3,-11.49,;-1.67,-12.26,;-1.66,-13.8,;-.32,-14.57,;-.32,-16.08,;1.01,-13.77,;2.34,-14.54,;2.34,-16.06,;1.24,-17.16,;3.65,-13.75,;4.98,-14.52,;4.98,-16.06,;6.31,-13.75,;7.65,-14.5,;6.3,-12.21,;7.61,-11.42,;4.95,-11.44,;3.65,-12.23,;2.32,-11.46,;1,-12.23,;-.33,-11.49,;-.34,-9.95,;-1.67,-9.18,;-3,-9.95,;-4.5,-9.53,;-1.67,-7.64,;-.34,-6.87,;-.34,-5.33,;-1.67,-4.56,;1,-7.64,;2.32,-6.84,;2.32,-5.3,;1.22,-4.21,;3.66,-7.61,;4.99,-6.84,;4.98,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.68,-9.9,;5,-9.92,;3.67,-9.15,;2.34,-9.95,;1,-9.18,)| Show InChI InChI=1S/C35H36O10/c1-14-16(3)44-24-10-18-26(34(42-8)30(24)32(14)37)20(36)12-21(39-5)27(18)28-19-11-25-31(33(38)15(2)17(4)45-25)35(43-9)29(19)23(41-7)13-22(28)40-6/h10-17,36H,1-9H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124968
(Acetic acid 6,8,5',6',8'-pentaacetoxy-2,3,2',3'-te...)Show SMILES CC1Oc2cc3c(c(OC(C)=O)cc(OC(C)=O)c3c(OC(C)=O)c2C(=O)C1C)-c1c(OC(C)=O)cc(OC(C)=O)c2c(OC(C)=O)c3C(=O)C(C)C(C)Oc3cc12 |(8.26,-9.9,;6.91,-9.15,;5.58,-9.92,;4.25,-9.15,;2.92,-9.94,;1.57,-9.17,;.23,-9.95,;-1.1,-9.18,;-2.43,-9.94,;-3.92,-9.53,;-5.03,-10.62,;-4.32,-8.03,;-1.1,-7.63,;.23,-6.86,;.23,-5.33,;-1.1,-4.56,;-2.43,-5.33,;-1.1,-3.02,;1.57,-7.63,;2.89,-6.84,;2.89,-5.3,;3.29,-3.81,;2.19,-2.71,;4.78,-3.39,;4.23,-7.61,;5.56,-6.84,;5.55,-5.3,;6.91,-7.59,;8.24,-6.8,;.24,-11.48,;-1.1,-12.25,;-2.43,-11.49,;-3.52,-12.58,;-3.13,-14.07,;-5.02,-12.16,;-1.09,-13.79,;.26,-14.56,;.26,-16.08,;-.84,-17.18,;-.46,-18.67,;-2.33,-16.76,;1.59,-13.77,;2.92,-14.54,;2.92,-16.06,;2.92,-17.6,;1.57,-18.37,;4.23,-18.37,;4.21,-13.75,;5.55,-14.52,;5.55,-16.06,;6.88,-13.74,;8.22,-14.5,;6.87,-12.2,;8.19,-11.42,;5.53,-11.44,;4.21,-12.23,;2.89,-11.46,;1.57,-12.23,)| Show InChI InChI=1S/C42H38O16/c1-15-17(3)51-27-11-25-33(29(53-19(5)43)13-31(55-21(7)45)35(25)41(57-23(9)47)37(27)39(15)49)34-26-12-28-38(40(50)16(2)18(4)52-28)42(58-24(10)48)36(26)32(56-22(8)46)14-30(34)54-20(6)44/h11-18H,1-10H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124969
(5,6,8,5',6',8'-Hexamethoxy-2,3,2',3'-tetramethyl-2...)Show SMILES COc1cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.5,-9.53,;-3,-9.95,;-1.67,-9.18,;-1.67,-7.64,;-.34,-6.87,;-.34,-5.33,;-1.67,-4.56,;1,-7.64,;2.32,-6.84,;2.32,-5.3,;1.22,-4.21,;3.66,-7.61,;4.99,-6.84,;4.98,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.68,-9.9,;5,-9.92,;3.67,-9.15,;2.34,-9.95,;1,-9.18,;-.34,-9.95,;-.33,-11.49,;-1.67,-12.26,;-3,-11.49,;-4.1,-12.58,;-1.66,-13.8,;-.32,-14.57,;-.32,-16.08,;-1.65,-16.85,;1.01,-13.77,;2.34,-14.54,;2.34,-16.06,;1.24,-17.16,;3.65,-13.75,;4.98,-14.52,;4.98,-16.06,;6.31,-13.75,;7.65,-14.5,;6.3,-12.21,;7.61,-11.42,;4.95,-11.44,;3.65,-12.23,;2.32,-11.46,;1,-12.23,)| Show InChI InChI=1S/C36H38O10/c1-15-17(3)45-25-11-19-27(21(39-5)13-23(41-7)29(19)35(43-9)31(25)33(15)37)28-20-12-26-32(34(38)16(2)18(4)46-26)36(44-10)30(20)24(42-8)14-22(28)40-6/h11-18H,1-10H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 6.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124965
(5,6-Dihydroxy-8,5',6',8'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.46,;-3.01,-11.38,;-1.67,-12.13,;-1.66,-13.68,;-.33,-14.45,;-.32,-15.98,;1,-13.67,;2.34,-14.42,;2.34,-15.96,;3.65,-13.65,;4.98,-14.42,;4.98,-15.96,;6.31,-13.63,;7.66,-14.39,;6.31,-12.09,;7.62,-11.31,;4.96,-11.33,;3.65,-12.11,;2.31,-11.36,;1,-12.13,;-.33,-11.36,;-.34,-9.84,;-1.67,-9.07,;-3.01,-9.82,;-4.51,-9.42,;-1.67,-7.51,;-.34,-6.74,;-.34,-5.21,;-1.67,-4.44,;1,-7.51,;2.32,-6.73,;2.32,-5.19,;1.22,-4.09,;3.67,-7.48,;5,-6.71,;4.98,-5.17,;6.33,-7.48,;7.66,-6.68,;6.36,-9.03,;7.69,-9.79,;5.01,-9.81,;3.67,-9.04,;2.34,-9.82,;1,-9.05,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)43-23-9-17-25(33(38)29(23)31(13)36)19(35)11-20(39-5)26(17)27-18-10-24-30(32(37)14(2)16(4)44-24)34(42-8)28(18)22(41-7)12-21(27)40-6/h9-16,35,38H,1-8H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124965
(5,6-Dihydroxy-8,5',6',8'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.46,;-3.01,-11.38,;-1.67,-12.13,;-1.66,-13.68,;-.33,-14.45,;-.32,-15.98,;1,-13.67,;2.34,-14.42,;2.34,-15.96,;3.65,-13.65,;4.98,-14.42,;4.98,-15.96,;6.31,-13.63,;7.66,-14.39,;6.31,-12.09,;7.62,-11.31,;4.96,-11.33,;3.65,-12.11,;2.31,-11.36,;1,-12.13,;-.33,-11.36,;-.34,-9.84,;-1.67,-9.07,;-3.01,-9.82,;-4.51,-9.42,;-1.67,-7.51,;-.34,-6.74,;-.34,-5.21,;-1.67,-4.44,;1,-7.51,;2.32,-6.73,;2.32,-5.19,;1.22,-4.09,;3.67,-7.48,;5,-6.71,;4.98,-5.17,;6.33,-7.48,;7.66,-6.68,;6.36,-9.03,;7.69,-9.79,;5.01,-9.81,;3.67,-9.04,;2.34,-9.82,;1,-9.05,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)43-23-9-17-25(33(38)29(23)31(13)36)19(35)11-20(39-5)26(17)27-18-10-24-30(32(37)14(2)16(4)44-24)34(42-8)28(18)22(41-7)12-21(27)40-6/h9-16,35,38H,1-8H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124968
(Acetic acid 6,8,5',6',8'-pentaacetoxy-2,3,2',3'-te...)Show SMILES CC1Oc2cc3c(c(OC(C)=O)cc(OC(C)=O)c3c(OC(C)=O)c2C(=O)C1C)-c1c(OC(C)=O)cc(OC(C)=O)c2c(OC(C)=O)c3C(=O)C(C)C(C)Oc3cc12 |(8.26,-9.9,;6.91,-9.15,;5.58,-9.92,;4.25,-9.15,;2.92,-9.94,;1.57,-9.17,;.23,-9.95,;-1.1,-9.18,;-2.43,-9.94,;-3.92,-9.53,;-5.03,-10.62,;-4.32,-8.03,;-1.1,-7.63,;.23,-6.86,;.23,-5.33,;-1.1,-4.56,;-2.43,-5.33,;-1.1,-3.02,;1.57,-7.63,;2.89,-6.84,;2.89,-5.3,;3.29,-3.81,;2.19,-2.71,;4.78,-3.39,;4.23,-7.61,;5.56,-6.84,;5.55,-5.3,;6.91,-7.59,;8.24,-6.8,;.24,-11.48,;-1.1,-12.25,;-2.43,-11.49,;-3.52,-12.58,;-3.13,-14.07,;-5.02,-12.16,;-1.09,-13.79,;.26,-14.56,;.26,-16.08,;-.84,-17.18,;-.46,-18.67,;-2.33,-16.76,;1.59,-13.77,;2.92,-14.54,;2.92,-16.06,;2.92,-17.6,;1.57,-18.37,;4.23,-18.37,;4.21,-13.75,;5.55,-14.52,;5.55,-16.06,;6.88,-13.74,;8.22,-14.5,;6.87,-12.2,;8.19,-11.42,;5.53,-11.44,;4.21,-12.23,;2.89,-11.46,;1.57,-12.23,)| Show InChI InChI=1S/C42H38O16/c1-15-17(3)51-27-11-25-33(29(53-19(5)43)13-31(55-21(7)45)35(25)41(57-23(9)47)37(27)39(15)49)34-26-12-28-38(40(50)16(2)18(4)52-28)42(58-24(10)48)36(26)32(56-22(8)46)14-30(34)54-20(6)44/h11-18H,1-10H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124970
(6-Hydroxy-5,8,5',6',8'-pentamethoxy-2,3,2',3'-tetr...)Show SMILES COc1cc(O)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.58,;-3,-11.49,;-1.67,-12.26,;-1.66,-13.8,;-.32,-14.57,;-.32,-16.08,;1.01,-13.77,;2.34,-14.54,;2.34,-16.06,;1.24,-17.16,;3.65,-13.75,;4.98,-14.52,;4.98,-16.06,;6.31,-13.75,;7.65,-14.5,;6.3,-12.21,;7.61,-11.42,;4.95,-11.44,;3.65,-12.23,;2.32,-11.46,;1,-12.23,;-.33,-11.49,;-.34,-9.95,;-1.67,-9.18,;-3,-9.95,;-4.5,-9.53,;-1.67,-7.64,;-.34,-6.87,;-.34,-5.33,;-1.67,-4.56,;1,-7.64,;2.32,-6.84,;2.32,-5.3,;1.22,-4.21,;3.66,-7.61,;4.99,-6.84,;4.98,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.68,-9.9,;5,-9.92,;3.67,-9.15,;2.34,-9.95,;1,-9.18,)| Show InChI InChI=1S/C35H36O10/c1-14-16(3)44-24-10-18-26(34(42-8)30(24)32(14)37)20(36)12-21(39-5)27(18)28-19-11-25-31(33(38)15(2)17(4)45-25)35(43-9)29(19)23(41-7)13-22(28)40-6/h10-17,36H,1-9H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124965
(5,6-Dihydroxy-8,5',6',8'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.46,;-3.01,-11.38,;-1.67,-12.13,;-1.66,-13.68,;-.33,-14.45,;-.32,-15.98,;1,-13.67,;2.34,-14.42,;2.34,-15.96,;3.65,-13.65,;4.98,-14.42,;4.98,-15.96,;6.31,-13.63,;7.66,-14.39,;6.31,-12.09,;7.62,-11.31,;4.96,-11.33,;3.65,-12.11,;2.31,-11.36,;1,-12.13,;-.33,-11.36,;-.34,-9.84,;-1.67,-9.07,;-3.01,-9.82,;-4.51,-9.42,;-1.67,-7.51,;-.34,-6.74,;-.34,-5.21,;-1.67,-4.44,;1,-7.51,;2.32,-6.73,;2.32,-5.19,;1.22,-4.09,;3.67,-7.48,;5,-6.71,;4.98,-5.17,;6.33,-7.48,;7.66,-6.68,;6.36,-9.03,;7.69,-9.79,;5.01,-9.81,;3.67,-9.04,;2.34,-9.82,;1,-9.05,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)43-23-9-17-25(33(38)29(23)31(13)36)19(35)11-20(39-5)26(17)27-18-10-24-30(32(37)14(2)16(4)44-24)34(42-8)28(18)22(41-7)12-21(27)40-6/h9-16,35,38H,1-8H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124969
(5,6,8,5',6',8'-Hexamethoxy-2,3,2',3'-tetramethyl-2...)Show SMILES COc1cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.5,-9.53,;-3,-9.95,;-1.67,-9.18,;-1.67,-7.64,;-.34,-6.87,;-.34,-5.33,;-1.67,-4.56,;1,-7.64,;2.32,-6.84,;2.32,-5.3,;1.22,-4.21,;3.66,-7.61,;4.99,-6.84,;4.98,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.68,-9.9,;5,-9.92,;3.67,-9.15,;2.34,-9.95,;1,-9.18,;-.34,-9.95,;-.33,-11.49,;-1.67,-12.26,;-3,-11.49,;-4.1,-12.58,;-1.66,-13.8,;-.32,-14.57,;-.32,-16.08,;-1.65,-16.85,;1.01,-13.77,;2.34,-14.54,;2.34,-16.06,;1.24,-17.16,;3.65,-13.75,;4.98,-14.52,;4.98,-16.06,;6.31,-13.75,;7.65,-14.5,;6.3,-12.21,;7.61,-11.42,;4.95,-11.44,;3.65,-12.23,;2.32,-11.46,;1,-12.23,)| Show InChI InChI=1S/C36H38O10/c1-15-17(3)45-25-11-19-27(21(39-5)13-23(41-7)29(19)35(43-9)31(25)33(15)37)28-20-12-26-32(34(38)16(2)18(4)46-26)36(44-10)30(20)24(42-8)14-22(28)40-6/h11-18H,1-10H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124965
(5,6-Dihydroxy-8,5',6',8'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(O)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(OC)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.1,-12.46,;-3.01,-11.38,;-1.67,-12.13,;-1.66,-13.68,;-.33,-14.45,;-.32,-15.98,;1,-13.67,;2.34,-14.42,;2.34,-15.96,;3.65,-13.65,;4.98,-14.42,;4.98,-15.96,;6.31,-13.63,;7.66,-14.39,;6.31,-12.09,;7.62,-11.31,;4.96,-11.33,;3.65,-12.11,;2.31,-11.36,;1,-12.13,;-.33,-11.36,;-.34,-9.84,;-1.67,-9.07,;-3.01,-9.82,;-4.51,-9.42,;-1.67,-7.51,;-.34,-6.74,;-.34,-5.21,;-1.67,-4.44,;1,-7.51,;2.32,-6.73,;2.32,-5.19,;1.22,-4.09,;3.67,-7.48,;5,-6.71,;4.98,-5.17,;6.33,-7.48,;7.66,-6.68,;6.36,-9.03,;7.69,-9.79,;5.01,-9.81,;3.67,-9.04,;2.34,-9.82,;1,-9.05,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)43-23-9-17-25(33(38)29(23)31(13)36)19(35)11-20(39-5)26(17)27-18-10-24-30(32(37)14(2)16(4)44-24)34(42-8)28(18)22(41-7)12-21(27)40-6/h9-16,35,38H,1-8H3 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in coupled transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50124964
(6,8'-Dihydroxy-5,8,5',6'-tetramethoxy-2,3,2',3'-te...)Show SMILES COc1cc(O)c2c(OC)c3C(=O)C(C)C(C)Oc3cc2c1-c1c(O)cc(OC)c2c(OC)c3C(=O)C(C)C(C)Oc3cc12 |(-4.08,-12.58,;-2.99,-11.49,;-1.66,-12.26,;-1.65,-13.8,;-.32,-14.57,;-.3,-16.08,;1.01,-13.77,;2.34,-14.54,;2.36,-16.06,;1.26,-17.16,;3.66,-13.75,;4.99,-14.52,;4.98,-16.06,;6.31,-13.75,;7.66,-14.5,;6.31,-12.21,;7.63,-11.42,;4.97,-11.44,;3.65,-12.23,;2.32,-11.46,;1.01,-12.23,;-.32,-11.49,;-.33,-9.95,;-1.66,-9.18,;-3,-9.95,;-1.66,-7.64,;-.33,-6.87,;-.33,-5.33,;-1.66,-4.56,;1.01,-7.64,;2.33,-6.84,;2.33,-5.3,;1.24,-4.21,;3.67,-7.61,;5,-6.84,;4.99,-5.3,;6.33,-7.59,;7.66,-6.8,;6.35,-9.15,;7.7,-9.9,;5.02,-9.92,;3.67,-9.15,;2.34,-9.95,;1.01,-9.18,)| Show InChI InChI=1S/C34H34O10/c1-13-15(3)44-24-10-18-26(33(41-7)29(24)31(13)37)20(36)12-21(39-5)27(18)25-17-9-23-30(32(38)14(2)16(4)43-23)34(42-8)28(17)22(40-6)11-19(25)35/h9-16,35-36H,1-8H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV-1 integrase in strand transfer assay |
Bioorg Med Chem Lett 13: 713-7 (2003)
BindingDB Entry DOI: 10.7270/Q22R3R1H |
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Ligand-Target Pair | |
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