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BDBM86478 A-317491

SMILES: OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12

InChI Key: InChIKey=VQGBOYBIENNKMI-LJAQVGFWSA-N

Data: 2 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 86478   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
PurinergicP2X2/3


(HUMAN)
BDBM86478
PNG
(A-317491)
Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
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PubMed
0.900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




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

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86478
PNG
(A-317491)
Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
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KEGG

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Article
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10.8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86478
PNG
(A-317491)
Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
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Article
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n/an/a 35n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...


Eur J Med Chem 70: 811-30 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86478
PNG
(A-317491)
Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
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Article
PubMed
n/an/a 97n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X3 receptor transfected in human 1321N1 cells assessed as inhibition of alpha, beta me-ATP-induced current...


Eur J Med Chem 70: 811-30 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)