Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50124966' 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) | 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) | 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 | |
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