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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 integrase' and Ligand = 'BDBM50176116'   
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)
BDBM50176116
PNG
((Z)-4-[1-(4-Fluoro-benzyl)-5-methoxy-1H-indol-3-yl...)
Show SMILES COc1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c2c1
Show InChI InChI=1S/C20H16FNO5/c1-27-14-6-7-17-15(8-14)16(18(23)9-19(24)20(25)26)11-22(17)10-12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50176116
PNG
((Z)-4-[1-(4-Fluoro-benzyl)-5-methoxy-1H-indol-3-yl...)
Show SMILES COc1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c2c1
Show InChI InChI=1S/C20H16FNO5/c1-27-14-6-7-17-15(8-14)16(18(23)9-19(24)20(25)26)11-22(17)10-12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50176116
PNG
((Z)-4-[1-(4-Fluoro-benzyl)-5-methoxy-1H-indol-3-yl...)
Show SMILES COc1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c2c1
Show InChI InChI=1S/C20H16FNO5/c1-27-14-6-7-17-15(8-14)16(18(23)9-19(24)20(25)26)11-22(17)10-12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.71E+3n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair