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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Smoothened homolog' and Ligand = 'BDBM50352265'   
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
Smoothened homolog


(Homo sapiens (Human))
BDBM50352265
PNG
(CHEMBL1822446)
Show SMILES CCNC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-2-27-25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-29-22(30-33-23)21-10-9-18-7-3-4-8-20(18)28-21/h3-4,7-10,19,27H,2,5-6,11-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50352265
PNG
(CHEMBL1822446)
Show SMILES CCNC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-2-27-25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-29-22(30-33-23)21-10-9-18-7-3-4-8-20(18)28-21/h3-4,7-10,19,27H,2,5-6,11-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 91n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair