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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 integrase' and Ligand = 'BDBM50088358'   
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)
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
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)
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
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