BDBM50079354 CHEMBL3416810

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1

InChI Key: InChIKey=GDLSEFIWYFWPFI-YRIIQKNPSA-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 = 50079354   

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))	BDBM50079354 (CHEMBL3416810) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50079354 (CHEMBL3416810) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/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	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50079354 (CHEMBL3416810) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50079354 (CHEMBL3416810) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	389	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50079354 (CHEMBL3416810) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/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	n/a	n/a	n/a	n/a	27	n/a	n/a	n/a	n/a
Universit£ degli Studi di Ferrara Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method				J Med Chem 58: 3253-67 (2015) Article DOI: 10.1021/acs.jmedchem.5b00215 BindingDB Entry DOI: 10.7270/Q2X068RF
					More data for this Ligand-Target Pair