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BDBM50388906 CHEMBL2063256

SMILES: CCCCCCOc1cccc(Cn2ccc(O)c(C(O)=O)c2=O)c1

InChI Key: InChIKey=IEFKPWNGVIDYEA-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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 = 50388906   
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388906
PNG
(CHEMBL2063256)
Show SMILES CCCCCCOc1cccc(Cn2ccc(O)c(C(O)=O)c2=O)c1
Show InChI InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
450n/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


(Staphylococcus aureus)
BDBM50388906
PNG
(CHEMBL2063256)
Show SMILES CCCCCCOc1cccc(Cn2ccc(O)c(C(O)=O)c2=O)c1
Show InChI InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(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 3.30E+4n/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


(Staphylococcus aureus)
BDBM50388906
PNG
(CHEMBL2063256)
Show SMILES CCCCCCOc1cccc(Cn2ccc(O)c(C(O)=O)c2=O)c1
Show InChI InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(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 4.53E+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)