BindingDB logo
myBDB logout

BDBM50322605 CHEMBL1173337::Diisopropyl 2-(sulfanylmethyl)phenylphosphonate::bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate

SMILES: CC(C)OP(=O)(OC(C)C)c1ccccc1CS

InChI Key: InChIKey=JFZVPWMZPZJUTE-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50322605   
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


(Aeromonas hydrophila)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
1.40E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)

More data for this
Ligand-Target Pair