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BDBM50067886 3-(4-boronophenyl)acrylic acid::4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID::4-phenylpropylester boronic acid::CHEMBL139928

SMILES: OB(O)c1ccc(\C=C\C(O)=O)cc1

InChI Key: InChIKey=IEMLKNHGGSYOMP-ZZXKWVIFSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50067886   
Target
(Institution)
LigandTarget
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
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067886
PNG
(3-(4-boronophenyl)acrylic acid | 4-(CARBOXYVIN-2-Y...)
Show SMILES OB(O)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
4.20E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067886
PNG
(3-(4-boronophenyl)acrylic acid | 4-(CARBOXYVIN-2-Y...)
Show SMILES OB(O)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
4.20E+3n/an/an/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against E. coli AmpC beta-lactamase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)