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PubMed code 28300404

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))
BDBM50237357
PNG
(CHEMBL4060030)
Show SMILES Nc1nccc(n1)N(Cc1ccccc1)c1ccccc1-c1cccc(c1)-c1cnc(nc1)N1CCNCC1
Show InChI InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Janssen R&D LLC

Curated by ChEMBL


Assay Description
Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR2 extracellular domain preincubated for 1...


J Med Chem 60: 3511-3517 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01836
BindingDB Entry DOI: 10.7270/Q24X5B23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50373071
PNG
(CHEMBL255489)
Show SMILES CN(CCN(C)Cc1coc2cc(C)c(C)cc2c1=O)Cc1cn(-c2cccc(c2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
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CHEMBL
MCE
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Janssen R&D LLC

Curated by ChEMBL


Assay Description
Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR2 extracellular domain preincubated for 1...


J Med Chem 60: 3511-3517 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01836
BindingDB Entry DOI: 10.7270/Q24X5B23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50237357
PNG
(CHEMBL4060030)
Show SMILES Nc1nccc(n1)N(Cc1ccccc1)c1ccccc1-c1cccc(c1)-c1cnc(nc1)N1CCNCC1
Show InChI InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Janssen R&D LLC

Curated by ChEMBL


Assay Description
Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR1 extracellular domain preincubated for 1...


J Med Chem 60: 3511-3517 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01836
BindingDB Entry DOI: 10.7270/Q24X5B23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50373071
PNG
(CHEMBL255489)
Show SMILES CN(CCN(C)Cc1coc2cc(C)c(C)cc2c1=O)Cc1cn(-c2cccc(c2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
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CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Janssen R&D LLC

Curated by ChEMBL


Assay Description
Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR1 extracellular domain preincubated for 1...


J Med Chem 60: 3511-3517 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01836
BindingDB Entry DOI: 10.7270/Q24X5B23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%