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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 3' and Ligand = 'BDBM50118232'   
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 3


(Homo sapiens (Human))
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
8.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 407-16 (2004)


Article DOI: 10.1124/jpet.103.064907
BindingDB Entry DOI: 10.7270/Q2SQ8XZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/an/an/a 350n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 10 uM, expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)