BDBM50079349 CHEMBL3416805

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1

InChI Key: InChIKey=BMVQYTBZDSZAEL-NLJXWPIHSA-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 = 50079349   

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))	BDBM50079349 (CHEMBL3416805) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	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 A1 (Homo sapiens (Human))	BDBM50079349 (CHEMBL3416805) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	243	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))	BDBM50079349 (CHEMBL3416805) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/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	745	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 A2b (Homo sapiens (Human))	BDBM50079349 (CHEMBL3416805) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/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	>1.00E+4	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))	BDBM50079349 (CHEMBL3416805) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/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	>1.00E+4	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