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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 7' and Ligand = 'BDBM160087'   
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 7


(Mus musculus)
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
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2n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

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UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
Article
3.20n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
3.20n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

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UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
US Patent
3.20n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Radioligand binding: human or rat P2X7-1321N1 cells were collected and frozen @ −80 C. On the day of the experiment, cell membrane preparation...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

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UniProtKB/SwissProt

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UniChem
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux after 30 mins by FLIPR assay


Bioorg Med Chem Lett 26: 257-61 (2016)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 1n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10047092 (2018)


Article DOI: 10.1021/jm960789h
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium...


US Patent US9040534 (2015)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 1n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM160087
PNG
(US10047092, 28 | US10053463, 28 | US9040534, 28)
Show SMILES C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)-c1cc[nH]n1 |r|
Show InChI InChI=1/C17H14ClF3N6O/c1-9-7-27-14(12-5-6-22-23-12)24-25-15(27)16(28)26(9)8-10-3-2-4-11(13(10)18)17(19,20)21/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 6.90n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent




US Patent US10053463 (2018)


Article DOI: 10.1021/jm980162u
More data for this
Ligand-Target Pair