Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50300278'   

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 (Rattus norvegicus)	BDBM50300278 ((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...) Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |r,c:9| Show InChI InChI=1S/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to rat adenosine A3 receptor expressed in CHO cells				J Med Chem 52: 7580-92 (2009) Article DOI: 10.1021/jm900426g BindingDB Entry DOI: 10.7270/Q2ZC82WM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50300278 ((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...) Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |r,c:9| Show InChI InChI=1S/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting				J Med Chem 52: 7580-92 (2009) Article DOI: 10.1021/jm900426g BindingDB Entry DOI: 10.7270/Q2ZC82WM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50300278 ((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...) Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |r,c:9| Show InChI InChI=1S/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.09	n/a	n/a	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 recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production tre...				J Med Chem 52: 7580-92 (2009) Article DOI: 10.1021/jm900426g BindingDB Entry DOI: 10.7270/Q2ZC82WM
					More data for this Ligand-Target Pair