BDBM50422739 CHEMBL413145

SMILES: [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O

InChI Key: InChIKey=UDVIAMRWOLIUAE-UHFFFAOYSA-H

Data: 8 IC50

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 8 hits for monomerid = 50422739   

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
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.82E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against P2Y purinoceptor 1 expressed in 1321N1 astrocytoma Cells; (n=3)				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
Purinergic receptor P2Y2 (Homo sapiens (Human))	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against P2Y2 receptor expressed in 1321N1 astrocytoma Cells; (n=3)				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	355	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against human P2X purinoceptor 3 expressed in Xenopus laevis oocytes				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	776	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against rat P2X purinoceptor 3 expressed in Xenopus laevis oocytes				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Homo sapiens (Human))	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against human P2X purinoceptor 1 expressed in Xenopus laevis oocytes				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
Purinergic receptor P2Y11 (Homo sapiens (Human))	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	457	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against P2Y11 receptor expressed in 1321N1 astrocytoma Cells; (n=7)				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
Purinergic, P2X2 (RAT)	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against rat P2X purinoceptor 2 expressed in Xenopus laevis oocytes				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair
P2X purinoceptor 4 (RAT)	BDBM50422739 (CHEMBL413145) Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O Show InChI InChI=1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibitory concentration against rat P2X purinoceptor 1 expressed in Xenopus laevis oocytes				J Med Chem 48: 7040-8 (2005) Article DOI: 10.1021/jm050301p BindingDB Entry DOI: 10.7270/Q2JM2BZ7
					More data for this Ligand-Target Pair