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Target
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EC50
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 354.8
BDBM41218
Purchase
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
Beta-lactamase
(Pseudomonas aeruginosa)
BDBM41218
(2-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfan...)
Show SMILES
Clc1ccc(cc1)C(=O)CSc1nc(ccc1C#N)-c1ccco1
Show InChI
InChI=1S/C18H11ClN2O2S/c19-14-6-3-12(4-7-14)16(22)11-24-18-13(10-20)5-8-15(21-18)17-2-1-9-23-17/h1-9H,11H2
PDB
MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
PCBioAssay
n/a
n/a
1.01E+4
n/a
n/a
n/a
n/a
n/a
n/a
The Scripps Research Institute Molecular Screening Center
Curated by
PubChem BioAssay
Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...
PubChem Bioassay
(2011)
BindingDB Entry DOI:
10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Toll-like receptor 9
(Homo sapiens (Human))
BDBM41218
(2-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfan...)
Show SMILES
Clc1ccc(cc1)C(=O)CSc1nc(ccc1C#N)-c1ccco1
Show InChI
InChI=1S/C18H11ClN2O2S/c19-14-6-3-12(4-7-14)16(22)11-24-18-13(10-20)5-8-15(21-18)17-2-1-9-23-17/h1-9H,11H2
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
PCBioAssay
n/a
n/a
2.15E+4
n/a
n/a
n/a
n/a
n/a
n/a
The Scripps Research Institute Molecular Screening Center
Curated by
PubChem BioAssay
Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...
PubChem Bioassay
(2011)
BindingDB Entry DOI:
10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta
(Escherichia coli)
BDBM41218
(2-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfan...)
Show SMILES
Clc1ccc(cc1)C(=O)CSc1nc(ccc1C#N)-c1ccco1
Show InChI
InChI=1S/C18H11ClN2O2S/c19-14-6-3-12(4-7-14)16(22)11-24-18-13(10-20)5-8-15(21-18)17-2-1-9-23-17/h1-9H,11H2
PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
PCBioAssay
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
PCMD
Curated by
PubChem BioAssay
Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...
PubChem Bioassay
(2008)
BindingDB Entry DOI:
10.7270/Q23N21T1
More data for this
Ligand-Target Pair