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PDB code 1GA9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Beta-lactamase AmpC

  (358/358 = 100%)
(Escherichia coli)
BDBM50115616
PNG
(3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PH...)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
80n/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

  (358/358 = 100%)
(Escherichia coli)
BDBM50115616
PNG
(3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PH...)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
80n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


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

  (358/358 = 100%)
(Escherichia coli)
BDBM50115616
PNG
(3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PH...)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
80n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase


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

Similar Ligands in BindingDB*

Found 1 hit Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Beta-lactamase AmpC

  (358/358 = 100%)
(Escherichia coli)
BDBM26996
PNG
(CHEMBL21485 | PhB(OH)2 | Phenyl-boronic acid | Phe...)
Show SMILES OB(O)c1ccccc1
Show InChI InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
1.05E+4n/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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output