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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tumor necrosis factor' and Ligand = 'BDBM54413'   
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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54413
PNG
(CHEMBL1612423 | MLS001202690 | N-(4-Chloro-phenyl)...)
Show SMILES Clc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
Show InChI InChI=1S/C23H21ClN2O/c24-21-9-11-22(12-10-21)25-23(27)19-7-5-17(6-8-19)15-26-14-13-18-3-1-2-4-20(18)16-26/h1-12H,13-16H2,(H,25,27)
PDB
MMDB

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 491n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PR7TDC
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54413
PNG
(CHEMBL1612423 | MLS001202690 | N-(4-Chloro-phenyl)...)
Show SMILES Clc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
Show InChI InChI=1S/C23H21ClN2O/c24-21-9-11-22(12-10-21)25-23(27)19-7-5-17(6-8-19)15-26-14-13-18-3-1-2-4-20(18)16-26/h1-12H,13-16H2,(H,25,27)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.11E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25M6443
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54413
PNG
(CHEMBL1612423 | MLS001202690 | N-(4-Chloro-phenyl)...)
Show SMILES Clc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
Show InChI InChI=1S/C23H21ClN2O/c24-21-9-11-22(12-10-21)25-23(27)19-7-5-17(6-8-19)15-26-14-13-18-3-1-2-4-20(18)16-26/h1-12H,13-16H2,(H,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.66E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PR7TDC
More data for this
Ligand-Target Pair