BDBM50118245 CHEMBL133572::MG 40-3

SMILES: Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O

InChI Key: InChIKey=YXUBNRWSTPTZKD-UHFFFAOYSA-L

Data: 2 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 2 hits for monomerid = 50118245   

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 1 (RAT)	BDBM50118245 (CHEMBL133572 | MG 40-3) Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O Show InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)27-9-5-6-12(14(7-9)40(34,35)36)28-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,28H,26H2,(H,34,35,36)(H,37,38,39)(H,27,29,30,31)/p-2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) like receptor from rat vas deferens				J Med Chem 45: 4057-93 (2002) BindingDB Entry DOI: 10.7270/Q2VX0H71
					More data for this Ligand-Target Pair
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50118245 (CHEMBL133572 | MG 40-3) Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O Show InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)27-9-5-6-12(14(7-9)40(34,35)36)28-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,28H,26H2,(H,34,35,36)(H,37,38,39)(H,27,29,30,31)/p-2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli				J Med Chem 45: 4057-93 (2002) BindingDB Entry DOI: 10.7270/Q2VX0H71
					More data for this Ligand-Target Pair