BDBM50247457 CHEMBL4079464

SMILES: O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12

InChI Key: InChIKey=GAKZQUAKTMXYIH-BAYCTPFLSA-N

Data: 3 KI  2 EC50

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 = 50247457   

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 A1 (Homo sapiens (Human))	BDBM50247457 (CHEMBL4079464) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 |r| Show InChI InChI=1S/C14H18ClN5O4/c15-3-8-10(21)11(22)14(24-8)20-6-18-9-12(16-5-17-13(9)20)19-7-1-2-23-4-7/h5-8,10-11,14,21-22H,1-4H2,(H,16,17,19)/t7-,8-,10-,11-,14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50247457 (CHEMBL4079464) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 |r| Show InChI InChI=1S/C14H18ClN5O4/c15-3-8-10(21)11(22)14(24-8)20-6-18-9-12(16-5-17-13(9)20)19-7-1-2-23-4-7/h5-8,10-11,14,21-22H,1-4H2,(H,16,17,19)/t7-,8-,10-,11-,14-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50247457 (CHEMBL4079464) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 |r| Show InChI InChI=1S/C14H18ClN5O4/c15-3-8-10(21)11(22)14(24-8)20-6-18-9-12(16-5-17-13(9)20)19-7-1-2-23-4-7/h5-8,10-11,14,21-22H,1-4H2,(H,16,17,19)/t7-,8-,10-,11-,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50247457 (CHEMBL4079464) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 |r| Show InChI InChI=1S/C14H18ClN5O4/c15-3-8-10(21)11(22)14(24-8)20-6-18-9-12(16-5-17-13(9)20)19-7-1-2-23-4-7/h5-8,10-11,14,21-22H,1-4H2,(H,16,17,19)/t7-,8-,10-,11-,14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in p...				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50247457 (CHEMBL4079464) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 |r| Show InChI InChI=1S/C14H18ClN5O4/c15-3-8-10(21)11(22)14(24-8)20-6-18-9-12(16-5-17-13(9)20)19-7-1-2-23-4-7/h5-8,10-11,14,21-22H,1-4H2,(H,16,17,19)/t7-,8-,10-,11-,14-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.28E+4	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in ...				J Med Chem 61: 305-318 (2018) BindingDB Entry DOI: 10.7270/Q2R78HNM
					More data for this Ligand-Target Pair