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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Reverse transcriptase' and Ligand = 'BDBM50484039'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484039
PNG
(CHEMBL1800087)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484039
PNG
(CHEMBL1800087)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair