Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'P2Y purinoceptor 2' and Ligand = 'BDBM50013028'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
P2Y purinoceptor 2 (Homo sapiens (Human))	BDBM50013028 (CHEMBL3261377) Show SMILES CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCNC(=O)COc4ccc(CCCO\N=c5\ccn([C@@H]6O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]6O)c(=O)[nH]5)cc4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |r,wU:63.62,61.59,wD:78.77,80.80,(35.71,-3.26,;34.38,-4.03,;33.04,-3.26,;31.71,-4.03,;30.37,-3.26,;33.04,-1.72,;34.38,-.95,;21.75,-2.15,;20.41,-2.92,;19.08,-2.15,;17.74,-2.92,;16.41,-2.15,;19.08,-.61,;20.41,.16,;40.87,-7.81,;42.41,-7.81,;43.19,-9.15,;44.72,-9.15,;45.49,-7.83,;47.02,-7.83,;47.79,-9.16,;47.02,-10.5,;47.79,-11.83,;49.32,-11.82,;50.1,-10.5,;49.33,-9.16,;50.1,-7.83,;51.64,-7.83,;48.56,-7.82,;50.09,-13.16,;51.63,-13.16,;49.32,-14.49,;47.78,-14.49,;47.01,-15.82,;45.47,-15.82,;44.7,-14.48,;43.16,-14.48,;42.39,-13.15,;40.85,-13.15,;39.95,-11.9,;38.47,-12.38,;37.14,-11.61,;35.81,-12.37,;34.48,-11.6,;33.14,-12.36,;33.13,-13.9,;31.81,-11.59,;31.81,-10.05,;30.48,-9.27,;29.14,-10.03,;27.82,-9.26,;27.83,-7.72,;26.5,-6.94,;25.17,-7.7,;23.84,-6.93,;22.5,-7.69,;21.17,-6.91,;19.83,-7.68,;18.5,-6.9,;17.17,-7.67,;17.16,-9.22,;15.69,-9.69,;14.49,-8.82,;13.23,-9.73,;11.77,-9.25,;11.73,-7.73,;10.38,-6.99,;10.34,-5.45,;10.37,-8.53,;9.07,-7.8,;7.72,-7.06,;7.68,-5.52,;7.7,-8.59,;6.39,-7.86,;5.04,-7.11,;3.72,-7.91,;5.01,-5.57,;5.02,-8.65,;13.69,-11.2,;12.79,-12.43,;15.23,-11.2,;16.14,-12.43,;18.49,-9.99,;18.49,-11.52,;19.84,-9.22,;29.16,-6.95,;30.49,-7.72,;38.48,-13.92,;39.94,-14.39,;47.8,-6.5,;49.33,-6.49,;50.1,-5.18,;49.34,-3.84,;50.12,-2.51,;47.8,-3.83,;47.03,-5.16,;45.49,-5.15,;44.73,-6.49,;43.19,-6.48,;42.43,-5.15,;43.2,-3.82,;41.1,-4.37,;41.09,-5.91,;47.04,-2.5,;47.81,-1.17,;45.7,-1.72,;45.7,-3.26,)| Show InChI InChI=1S/C51H59N10O27P3S2.2C6H15N/c52-36-15-13-33-41(34-14-16-37(53)47(93(79,80)81)45(34)86-44(33)46(36)92(76,77)78)32-12-9-29(24-35(32)50(66)67)48(65)55-19-3-1-2-4-21-60-25-30(57-59-60)17-20-54-40(62)27-82-31-10-7-28(8-11-31)6-5-23-83-58-39-18-22-61(51(68)56-39)49-43(64)42(63)38(85-49)26-84-90(72,73)88-91(74,75)87-89(69,70)71;2*1-4-7(5-2)6-3/h7-16,18,22,24-25,38,42-43,49,52,63-64H,1-6,17,19-21,23,26-27,53H2,(H,54,62)(H,55,65)(H,66,67)(H,72,73)(H,74,75)(H,56,58,68)(H2,69,70,71)(H,76,77,78)(H,79,80,81);2*4-6H2,1-3H3/t38-,42-,43-,49-;;/m1../s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	577	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scin...				J Med Chem 57: 3874-83 (2014) Article DOI: 10.1021/jm500367e BindingDB Entry DOI: 10.7270/Q2V989M9
					More data for this Ligand-Target Pair