BDBM23274 (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide::BMC173072 Compound 2::BMCL176463 Compound 2::Cinnamic hydroxamate deriv., 18
SMILES: ONC(=O)\C=C\c1ccc(Cl)cc1Cl
InChI Key: InChIKey=LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Microbiotix Inc Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum toxin BoNT/A light chain | J Med Chem 53: 2264-76 (2010) Article DOI: 10.1021/jm901852f BindingDB Entry DOI: 10.7270/Q2HQ40V7 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Curated by ChEMBL | Assay Description Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ... | 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 | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Curated by ChEMBL | Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ... | Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Belgrade Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by... | J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Curated by ChEMBL | Assay Description Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) 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 | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 9.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum BoNT/A expressed in rat spinal cord neuron assessed as decrease in SNAP25 cleavage up to 600 uM | Bioorg Med Chem Lett 20: 206-8 (2010) Article DOI: 10.1016/j.bmcl.2009.10.129 BindingDB Entry DOI: 10.7270/Q2H41RJ9 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | >2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute at Frederick Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay | Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum BoNT/A | J Med Chem 56: 7997-8007 (2013) Article DOI: 10.1021/jm401053m BindingDB Entry DOI: 10.7270/Q2N29ZC4 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
Microbiotix Inc Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum toxin BoNT/A light chain | J Med Chem 53: 2264-76 (2010) Article DOI: 10.1021/jm901852f BindingDB Entry DOI: 10.7270/Q2HQ40V7 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum BoNT/A | Bioorg Med Chem Lett 20: 206-8 (2010) Article DOI: 10.1016/j.bmcl.2009.10.129 BindingDB Entry DOI: 10.7270/Q2H41RJ9 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 670 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Belgrade Curated by ChEMBL | Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by... | J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum Neurotoxin Type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB KEGG B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Absolute Science, Inc. | Assay Description Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont... | Bioorg Med Chem 17: 3072-9 (2009) Article DOI: 10.1016/j.bmc.2009.03.013 BindingDB Entry DOI: 10.7270/Q2G44NMS | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum neurotoxin type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 670 | n/a | n/a | n/a | n/a | n/a | n/a |
Fox Chase Chemical Diversity Center Curated by ChEMBL | Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis | Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum Neurotoxin Type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB KEGG B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 900 | n/a | n/a | n/a | n/a | 7.4 | 23 |
The Scripps Research Institute | Assay Description Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat... | Bioorg Med Chem Lett 17: 6463-6 (2007) Article DOI: 10.1016/j.bmcl.2007.09.103 BindingDB Entry DOI: 10.7270/Q20G3HFM | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Botulinum Neurotoxin Type A (Clostridium botulinum) | BDBM23274![]() ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) | PDB MMDB KEGG B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 410 | n/a | n/a | n/a | n/a | 7.4 | 22.5 |
The Scripps Research Institute | Assay Description Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat... | Org Lett 8: 1729-32 (2006) Article DOI: 10.1021/ol0603211 BindingDB Entry DOI: 10.7270/Q247484W | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |