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BDBM50115620 3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole-4-carboxylic acid dihydroxyboranylmethyl-amide::Acylglycineboronic acid, 9::CHEMBL324688::N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID

SMILES: Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl

InChI Key: InChIKey=LSXNXXCBOPILJR-UHFFFAOYSA-N

Data: 3 KI

PDB links: 3 PDB IDs match 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 3 hits for monomerid = 50115620   
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
Beta-lactamase AmpC


(Escherichia coli)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
PubMed
150n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


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


(Escherichia coli)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
PubMed
150n/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


(Staphylococcus aureus)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
6.80E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair