BDBM50266662 CHEMBL4087306

SMILES: CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12

InChI Key: InChIKey=JHUFDJIJVKFFOF-MEQWQQMJSA-N

Data: 4 KI  4 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 8 hits for monomerid = 50266662   

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))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.438	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 by microbeta scintillation counting				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.575	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 A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation count...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	65	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 rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	112	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 by microbeta scintillation countin...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.5	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of ad...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	637	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 by ...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.70	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 inhibition of forskolin-stimulated adenylyl c...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50266662 (CHEMBL4087306) Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC3)ncnc12 |r| Show InChI InChI=1S/C16H21N9O3/c1-2-25-22-14(21-23-25)12-10(26)11(27)16(28-12)24-7-20-9-13(17-5-8-3-4-8)18-6-19-15(9)24/h6-8,10-12,16,26-27H,2-5H2,1H3,(H,17,18,19)/t10-,11+,12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by ...				J Med Chem 60: 4327-4341 (2017) Article DOI: 10.1021/acs.jmedchem.7b00291 BindingDB Entry DOI: 10.7270/Q2CJ8GZX
					More data for this Ligand-Target Pair