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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 397.7
BDBM50430161

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
P2X purinoceptor 1


(Homo sapiens (Human))
BDBM50430161
PNG
(CHEMBL2313134)
Show SMILES Oc1ccc(Cl)cc1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10ClF6NO2/c17-11-1-2-13(25)12(6-11)14(26)24-7-8-3-9(15(18,19)20)5-10(4-8)16(21,22)23/h1-6,25H,7H2,(H,24,26)
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.53E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induc...


J Med Chem 63: 6164-6178 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00435
BindingDB Entry DOI: 10.7270/Q24F1V93
More data for this
Ligand-Target Pair
Transmembrane protease serine 4


(Homo sapiens (Human))
BDBM50430161
PNG
(CHEMBL2313134)
Show SMILES Oc1ccc(Cl)cc1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10ClF6NO2/c17-11-1-2-13(25)12(6-11)14(26)24-7-8-3-9(15(18,19)20)5-10(4-8)16(21,22)23/h1-6,25H,7H2,(H,24,26)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Esch...


Bioorg Med Chem Lett 23: 1748-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.055
BindingDB Entry DOI: 10.7270/Q2057H8S
More data for this
Ligand-Target Pair