Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50423874'   

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
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50423874 (CHEMBL2024152) Show SMILES COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(cc4oc4cc(ccc34)=[N+](C)C)N(C)C)nc3ccccc3n2c1=O |(5.15,-2.54,;4.37,-1.21,;2.83,-1.22,;2.07,-2.56,;.53,-2.57,;-.24,-1.24,;.51,.1,;2.05,.11,;-1.78,-1.25,;-2.69,-.01,;-4.15,-.5,;-5.49,.27,;-5.5,1.81,;-4.17,2.58,;-4.17,4.12,;-2.83,1.82,;-1.5,2.6,;-.16,1.83,;-.15,.3,;1.17,2.61,;2.51,1.85,;3.84,2.63,;5.17,1.86,;6.5,2.64,;7.84,1.88,;9.17,2.65,;10.51,1.89,;11.84,2.67,;13.18,1.9,;14.51,2.68,;14.5,4.22,;15.84,1.92,;17.17,2.69,;18.51,1.93,;19.84,2.71,;21.18,1.95,;22.51,2.72,;23.84,1.96,;25.17,2.74,;26.51,1.97,;27.84,2.75,;29.18,1.99,;30.51,2.76,;31.85,2,;33.18,2.78,;34.51,2.01,;35.84,2.79,;37.18,2.03,;38.51,2.8,;39.85,2.04,;41.18,2.82,;42.52,2.06,;43.85,2.83,;45.18,2.07,;46.51,2.85,;47.85,2.08,;49.18,2.86,;50.52,2.1,;51.85,2.87,;53.19,2.11,;54.52,2.89,;55.85,2.12,;57.18,2.9,;58.52,2.14,;59.85,2.91,;61.19,2.15,;62.52,2.93,;63.85,2.17,;65.18,2.94,;66.52,2.18,;67.85,2.96,;67.84,4.5,;69.19,2.19,;69.19,.65,;70.53,-.11,;71.86,.67,;71.85,2.21,;70.51,2.97,;71.84,3.76,;73.16,4.54,;70.5,4.52,;73.2,-.1,;73.21,-1.63,;71.89,-2.4,;71.9,-3.93,;73.23,-4.69,;74.54,-3.92,;74.53,-2.4,;75.87,-1.62,;75.86,-.08,;77.19,.69,;77.19,2.24,;75.84,3,;74.51,2.22,;74.52,.69,;78.52,3.01,;79.86,2.25,;78.51,4.55,;73.24,-6.23,;71.91,-7.01,;74.58,-6.99,;-6.81,-.5,;-6.8,-2.03,;-8.13,-2.8,;-8.13,-4.34,;-6.8,-5.12,;-5.46,-4.34,;-5.47,-2.8,;-4.14,-2.03,;-2.68,-2.5,;-2.19,-3.96,)| Show InChI InChI=1S/C78H104N10O23/c1-85(2)59-13-18-63-68(55-59)111-69-56-60(86(3)4)14-19-64(69)73(63)62-17-10-57(54-65(62)77(93)94)76(92)81-25-29-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-52-109-50-48-107-46-44-105-42-40-103-38-36-101-34-30-97-26-22-71(90)80-24-28-99-32-31-98-27-23-79-70(89)20-21-72(91)83-74-75-84-88(58-11-15-61(96-5)16-12-58)78(95)87(75)67-9-7-6-8-66(67)82-74/h6-19,54-56H,20-53H2,1-5H3,(H4-,79,80,81,82,83,89,90,91,92,93,94)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene t...				J Med Chem 55: 1771-82 (2012) Article DOI: 10.1021/jm201722y BindingDB Entry DOI: 10.7270/Q2ST7R4K
					More data for this Ligand-Target Pair