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BDBM50311527 (S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)acetamide::CHEMBL1080091

SMILES: Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1

InChI Key: InChIKey=PIGMXBSUAPIWMM-LURWJPCWNA-N

Data: 1 IC50  1 Kd  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50311527   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sonic hedgehog protein


(Homo sapiens (Human))
BDBM50311527
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1
Show InChI InChI=1/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 2.38E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Bioorg Med Chem Lett 19: 6319-25 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.089
BindingDB Entry DOI: 10.7270/Q2WW7HST
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50311527
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1
Show InChI InChI=1/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/s2
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...


ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50311527
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1
Show InChI InChI=1/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 6.00E+4n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay


Bioorg Med Chem Lett 19: 6319-25 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.089
BindingDB Entry DOI: 10.7270/Q2WW7HST
More data for this
Ligand-Target Pair