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PDB code 4F6V

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
Dehydrosqualene synthase

  (287/287 = 100%)
(Staphylococcus aureus)
BDBM50388903
PNG
(CHEMBL2063253)
Show SMILES OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for ...


ACS Med Chem Lett 3: 402-406 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dehydrosqualene synthase

  (287/287 = 100%)
(Staphylococcus aureus)
BDBM50388903
PNG
(CHEMBL2063253)
Show SMILES OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus isolate WT CrtM-mediated staphyloxanthin synthesis after 72 hrs by spectrophotometry


ACS Med Chem Lett 3: 402-406 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dehydrosqualene synthase

  (287/287 = 100%)
(Staphylococcus aureus)
BDBM50388903
PNG
(CHEMBL2063253)
Show SMILES OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for ...


ACS Med Chem Lett 3: 402-406 (2012)

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

Search BindingMOAD for More Affinity Data:

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