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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Smoothened homolog' and Ligand = 'BDBM50352284'   
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))
BDBM50352284
PNG
(CHEMBL1822298)
Show SMILES CC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H30N6O3/c1-17(32)29-25(12-4-5-13-25)16-26-24(33)31-14-10-19(11-15-31)23-28-22(30-34-23)21-9-8-18-6-2-3-7-20(18)27-21/h2-3,6-9,19H,4-5,10-16H2,1H3,(H,26,33)(H,29,32)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 320n/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))
BDBM50352284
PNG
(CHEMBL1822298)
Show SMILES CC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H30N6O3/c1-17(32)29-25(12-4-5-13-25)16-26-24(33)31-14-10-19(11-15-31)23-28-22(30-34-23)21-9-8-18-6-2-3-7-20(18)27-21/h2-3,6-9,19H,4-5,10-16H2,1H3,(H,26,33)(H,29,32)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.30E+4n/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