BDBM50397716 CHEMBL2181970

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12

InChI Key: InChIKey=JIRGTKPVZYPJCV-ZVWXDJDZSA-N

Data: 5 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 5 hits for monomerid = 50397716   

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 A3 (Homo sapiens (Human))	BDBM50397716 (CHEMBL2181970) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C20H20F3N5O4/c21-20(22,23)10-3-1-2-9(4-10)11-5-12(11)27-17-14-18(25-7-24-17)28(8-26-14)19-16(31)15(30)13(6-29)32-19/h1-4,7-8,11-13,15-16,19,29-31H,5-6H2,(H,24,25,27)/t11-,12+,13+,15+,16+,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter				J Med Chem 55: 5676-703 (2012) Article DOI: 10.1021/jm300087j BindingDB Entry DOI: 10.7270/Q25H7HDK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50397716 (CHEMBL2181970) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C20H20F3N5O4/c21-20(22,23)10-3-1-2-9(4-10)11-5-12(11)27-17-14-18(25-7-24-17)28(8-26-14)19-16(31)15(30)13(6-29)32-19/h1-4,7-8,11-13,15-16,19,29-31H,5-6H2,(H,24,25,27)/t11-,12+,13+,15+,16+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter				J Med Chem 55: 5676-703 (2012) Article DOI: 10.1021/jm300087j BindingDB Entry DOI: 10.7270/Q25H7HDK
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50397716 (CHEMBL2181970) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C20H20F3N5O4/c21-20(22,23)10-3-1-2-9(4-10)11-5-12(11)27-17-14-18(25-7-24-17)28(8-26-14)19-16(31)15(30)13(6-29)32-19/h1-4,7-8,11-13,15-16,19,29-31H,5-6H2,(H,24,25,27)/t11-,12+,13+,15+,16+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	104	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter				J Med Chem 55: 5676-703 (2012) Article DOI: 10.1021/jm300087j BindingDB Entry DOI: 10.7270/Q25H7HDK
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50397716 (CHEMBL2181970) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C20H20F3N5O4/c21-20(22,23)10-3-1-2-9(4-10)11-5-12(11)27-17-14-18(25-7-24-17)28(8-26-14)19-16(31)15(30)13(6-29)32-19/h1-4,7-8,11-13,15-16,19,29-31H,5-6H2,(H,24,25,27)/t11-,12+,13+,15+,16+,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	459	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter				J Med Chem 55: 5676-703 (2012) Article DOI: 10.1021/jm300087j BindingDB Entry DOI: 10.7270/Q25H7HDK
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50397716 (CHEMBL2181970) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]3c3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C20H20F3N5O4/c21-20(22,23)10-3-1-2-9(4-10)11-5-12(11)27-17-14-18(25-7-24-17)28(8-26-14)19-16(31)15(30)13(6-29)32-19/h1-4,7-8,11-13,15-16,19,29-31H,5-6H2,(H,24,25,27)/t11-,12+,13+,15+,16+,19+/m0/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	2.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter				J Med Chem 55: 5676-703 (2012) Article DOI: 10.1021/jm300087j BindingDB Entry DOI: 10.7270/Q25H7HDK
					More data for this Ligand-Target Pair