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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50042469   
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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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UniChem

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Article
PubMed
6.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair