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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 = 'BDBM50176114'   
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)
BDBM50176114
PNG
((Z)-4-(1-Benzyl-5-methoxy-1H-indol-3-yl)-2-hydroxy...)
Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
Show InChI InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-11,14H,3,12-13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/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)
BDBM50176114
PNG
((Z)-4-(1-Benzyl-5-methoxy-1H-indol-3-yl)-2-hydroxy...)
Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
Show InChI InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-11,14H,3,12-13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 680n/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)
BDBM50176114
PNG
((Z)-4-(1-Benzyl-5-methoxy-1H-indol-3-yl)-2-hydroxy...)
Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
Show InChI InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-11,14H,3,12-13H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.63E+5n/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