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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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IC50
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 445.4
BDBM50255474
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
3
hits in this display
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Lanosterol synthase
(Homo sapiens (Human))
BDBM50255474
(4-(5-(3-(4-bromophenyl)benzo[d]isothiazol-6-yl)pen...)
Show SMILES
Brc1ccc(cc1)-c1nsc2cc(CCCCCN3CCOCC3)ccc12
Show InChI
InChI=1S/C22H25BrN2OS/c23-19-8-6-18(7-9-19)22-20-10-5-17(16-21(20)27-24-22)4-2-1-3-11-25-12-14-26-15-13-25/h5-10,16H,1-4,11-15H2
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
100
n/a
n/a
n/a
n/a
n/a
n/a
Università di Torino
Curated by
ChEMBL
Assay Description
Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Bioorg Med Chem Lett
19:
718
-
23
(2009)
Article DOI:
10.1016/j.bmcl.2008.12.040
BindingDB Entry DOI:
10.7270/Q2SF2W2N
More data for this
Ligand-Target Pair
Lanosterol synthase ERG7
(Saccharomyces cerevisiae)
BDBM50255474
(4-(5-(3-(4-bromophenyl)benzo[d]isothiazol-6-yl)pen...)
Show SMILES
Brc1ccc(cc1)-c1nsc2cc(CCCCCN3CCOCC3)ccc12
Show InChI
InChI=1S/C22H25BrN2OS/c23-19-8-6-18(7-9-19)22-20-10-5-17(16-21(20)27-24-22)4-2-1-3-11-25-12-14-26-15-13-25/h5-10,16H,1-4,11-15H2
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
400
n/a
n/a
n/a
n/a
n/a
n/a
Università di Torino
Curated by
ChEMBL
Assay Description
Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Bioorg Med Chem Lett
19:
718
-
23
(2009)
Article DOI:
10.1016/j.bmcl.2008.12.040
BindingDB Entry DOI:
10.7270/Q2SF2W2N
More data for this
Ligand-Target Pair
Cycloartenol synthase
(Arabidopsis thaliana)
BDBM50255474
(4-(5-(3-(4-bromophenyl)benzo[d]isothiazol-6-yl)pen...)
Show SMILES
Brc1ccc(cc1)-c1nsc2cc(CCCCCN3CCOCC3)ccc12
Show InChI
InChI=1S/C22H25BrN2OS/c23-19-8-6-18(7-9-19)22-20-10-5-17(16-21(20)27-24-22)4-2-1-3-11-25-12-14-26-15-13-25/h5-10,16H,1-4,11-15H2
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
650
n/a
n/a
n/a
n/a
n/a
n/a
Università di Torino
Curated by
ChEMBL
Assay Description
Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Bioorg Med Chem Lett
19:
718
-
23
(2009)
Article DOI:
10.1016/j.bmcl.2008.12.040
BindingDB Entry DOI:
10.7270/Q2SF2W2N
More data for this
Ligand-Target Pair