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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 7' and Ligand = 'BDBM50318005'   
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


(Homo sapiens (Human))
BDBM50318005
PNG
(2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(5-met...)
Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15-6-9-19(23-13-15)16-7-8-18(22)17(12-16)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
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n/an/a 31n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake


Bioorg Med Chem Lett 21: 5475-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.117
BindingDB Entry DOI: 10.7270/Q2PC32RF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50318005
PNG
(2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(5-met...)
Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15-6-9-19(23-13-15)16-7-8-18(22)17(12-16)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
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PC sid
UniChem

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Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Pfizer St. Louis Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake


Bioorg Med Chem Lett 20: 3107-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.094
BindingDB Entry DOI: 10.7270/Q2D50N4Q
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50318005
PNG
(2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(5-met...)
Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15-6-9-19(23-13-15)16-7-8-18(22)17(12-16)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL-1beta release in presence of low ser...


Bioorg Med Chem Lett 21: 5475-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.117
BindingDB Entry DOI: 10.7270/Q2PC32RF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50318005
PNG
(2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(5-met...)
Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15-6-9-19(23-13-15)16-7-8-18(22)17(12-16)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50318005
PNG
(2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(5-met...)
Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1
Show InChI InChI=1S/C21H25ClN2O2/c1-15-6-9-19(23-13-15)16-7-8-18(22)17(12-16)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 514n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL-1beta release


Bioorg Med Chem Lett 21: 5475-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.117
BindingDB Entry DOI: 10.7270/Q2PC32RF
More data for this
Ligand-Target Pair