BDBM50364058 CHEMBL1950664

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12

InChI Key: InChIKey=SLFPVNKYLXEKBK-OVSGKPRASA-N

Data: 3 KI

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 3 hits for monomerid = 50364058   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50364058 (CHEMBL1950664) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	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 [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50364058 (CHEMBL1950664) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	520	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]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50364058 (CHEMBL1950664) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.16E+3	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 [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair