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: 4 KI  5 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 9 hits for monomerid = 86478   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM86478 (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	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
P2X2/3 (Homo sapiens (Human))	BDBM86478 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gedeon Richter Plc Curated by ChEMBL					Assay Description Antagonist activity at human P2X2/3 expressed in human1321N1 cells assessed as inhibition of alpha,beta-methylene-ATP-stimulated Ca2+ influx preincub...				Bioorg Med Chem Lett 26: 3896-904 (2016) Article DOI: 10.1016/j.bmcl.2016.07.009
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X2/3 (Homo sapiens (Human))	BDBM86478 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gedeon Richter Plc Curated by ChEMBL					Assay Description Antagonist activity at human P2X2/3 expressed in human1321N1 cells assessed as inhibition of alpha,beta-methylene-ATP-stimulated Ca2+ influx preincub...				Bioorg Med Chem Lett 26: 3896-904 (2016) Article DOI: 10.1016/j.bmcl.2016.07.009
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	10.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Gedeon Richter Plc Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx b...				Bioorg Med Chem Lett 26: 3896-904 (2016) Article DOI: 10.1016/j.bmcl.2016.07.009
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Gedeon Richter Plc Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx b...				Bioorg Med Chem Lett 26: 3896-904 (2016) Article DOI: 10.1016/j.bmcl.2016.07.009
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (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 AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR a...				Bioorg Med Chem Lett 28: 2338-2342 (2018) Article DOI: 10.1016/j.bmcl.2017.04.060 BindingDB Entry DOI: 10.7270/Q2W95CP6
					More data for this Ligand-Target Pair				3D Structure (crystal)