BindingDB PrimarySearch

BDBM50076267 (2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid::CHEMBL29660::D-chicoric acid::chicoric acid

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

InChI Key: InChIKey=YDDGKXBLOXEEMN-QFZCZCNSSA-N

Data: 5 KI 4 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50076267
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain using SNAP-25 as substrate by LC/MS analysis				Bioorg Med Chem 24: 4875-4889 (2016) Article DOI: 10.1016/j.bmc.2016.07.031
Stony Brook University Curated by ChEMBL					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40E+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
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.60E+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 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
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.90E+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 Uncompetitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC...				ACS Med Chem Lett 4: 283-287 (2013) Article DOI: 10.1021/ml300428s BindingDB Entry DOI: 10.7270/Q20K29WM
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.70E+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 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
The Scripps Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration				J Med Chem 42: 1401-14 (1999) Article DOI: 10.1021/jm980531m BindingDB Entry DOI: 10.7270/Q2RJ4HPN
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing				J Med Chem 42: 1401-14 (1999) Article DOI: 10.1021/jm980531m BindingDB Entry DOI: 10.7270/Q2RJ4HPN
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Lille 1 Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA				Eur J Med Chem 43: 2268-71 (2008) Article DOI: 10.1016/j.ejmech.2007.12.013 BindingDB Entry DOI: 10.7270/Q2V69NCN
Universit£ de Lille 1 Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50076267 ((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.				J Med Chem 42: 497-509 (1999) Article DOI: 10.1021/jm9804735 BindingDB Entry DOI: 10.7270/Q2G161J5
University of California Curated by ChEMBL					More data for this Ligand-Target Pair