BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50044288   
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
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (human))
BDBM50388398
PNG
(CHEMBL561057 | SQ-109)
Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human geranylgeranyl diphosphate synthase


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50011479
PNG
(CHEMBL3261880)
Show SMILES CC(C)=CCC\C(C)=C\CNCCOC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus CrtM


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50011480
PNG
(CHEMBL3261881)
Show SMILES CC(C)=CCC\C(C)=C\COCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-9-24-10-8-23-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human SQS


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50388398
PNG
(CHEMBL561057 | SQ-109)
Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human SQS


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50011479
PNG
(CHEMBL3261880)
Show SMILES CC(C)=CCC\C(C)=C\CNCCOC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human SQS


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388398
PNG
(CHEMBL561057 | SQ-109)
Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus CrtM


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50011480
PNG
(CHEMBL3261881)
Show SMILES CC(C)=CCC\C(C)=C\COCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-9-24-10-8-23-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus CrtM


J Med Chem 57: 3126-39 (2014)


Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN
More data for this
Ligand-Target Pair