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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Sonic hedgehog protein' and Ligand = 'BDBM50249522'   
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
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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PubMed
n/an/a 7.20n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 13n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay


Bioorg Med Chem Lett 19: 5576-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.049
BindingDB Entry DOI: 10.7270/Q21R6QMJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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KEGG

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n/an/a 15n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SHH pathway in mouse S12 cells assessed as GLI-mediated transcriptional activity after 48 hrs by luciferase reporter gene assay


J Med Chem 54: 2592-601 (2011)


Article DOI: 10.1021/jm1008924
BindingDB Entry DOI: 10.7270/Q2NS0V6G
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
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MCE
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a 1.75E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SHH pathway in mouse S12 cells assessed as GLI-mediated transcriptional activity after 48 hrs by luciferase reporter gene assay i...


J Med Chem 54: 2592-601 (2011)


Article DOI: 10.1021/jm1008924
BindingDB Entry DOI: 10.7270/Q2NS0V6G
More data for this
Ligand-Target Pair