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Compile Data Set for Download or QSAR

Found 2 hits from Broad Institute of Harvard and Massachusetts Institute of Technology   
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)
BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/an/a 3.10E+3n/an/an/an/an/a



Broad Institute of Harvard and Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Shh by surface plasmon resonance assay


Nat Chem Biol 5: 154-6 (2009)


Article DOI: 10.1038/nchembio.142
BindingDB Entry DOI: 10.7270/Q20V8D07
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50323698
PNG
(2-((3S,6S,12S,E)-12-amino-3-methyl-5,13-dioxo-1-ox...)
Show SMILES C[C@H]1COC(=O)[C@@H](N)CC\C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 9.00E+3n/an/an/an/an/a



Broad Institute of Harvard and Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Shh by surface plasmon resonance assay


Nat Chem Biol 5: 154-6 (2009)


Article DOI: 10.1038/nchembio.142
BindingDB Entry DOI: 10.7270/Q20V8D07
More data for this
Ligand-Target Pair