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PDB code 4N4W

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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
G-protein- coupled-like receptor Smoothened (Smo)

  (366/366 = 100%)
(Homo sapiens (Human))
BDBM50249488
PNG
(4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl...)
Show SMILES Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 4.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay


Bioorg Med Chem Lett 20: 4932-5 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)

  (366/366 = 100%)
(Homo sapiens (Human))
BDBM50249488
PNG
(4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl...)
Show SMILES Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by binding assay


Bioorg Med Chem Lett 20: 4932-5 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output