BDBM50413803 CHEMBL487754

SMILES: CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12

InChI Key: InChIKey=WUKVYEJUMZSHDS-UHFFFAOYSA-N

Data: 5 KI  1 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 6 hits for monomerid = 50413803   

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))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method				J Med Chem 60: 5772-5790 (2017) Article DOI: 10.1021/acs.jmedchem.7b00457 BindingDB Entry DOI: 10.7270/Q21V5H87
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sobhasaria Engineering College Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells				Eur J Med Chem 44: 1377-82 (2009) Article DOI: 10.1016/j.ejmech.2008.09.022 BindingDB Entry DOI: 10.7270/Q20C4X03
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method				J Med Chem 60: 5772-5790 (2017) Article DOI: 10.1021/acs.jmedchem.7b00457 BindingDB Entry DOI: 10.7270/Q21V5H87
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	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	2.05E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method				J Med Chem 60: 5772-5790 (2017) Article DOI: 10.1021/acs.jmedchem.7b00457 BindingDB Entry DOI: 10.7270/Q21V5H87
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]PSB-603 from human adenosine receptor A2B in CHO cells after 75 mins by liquid scintillation method				J Med Chem 60: 5772-5790 (2017) Article DOI: 10.1021/acs.jmedchem.7b00457 BindingDB Entry DOI: 10.7270/Q21V5H87
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50413803 (CHEMBL487754) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)	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	1.69E+4	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Agonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as forskolin-stimulated cAMP accumulation preincubated for ...				J Med Chem 60: 5772-5790 (2017) Article DOI: 10.1021/acs.jmedchem.7b00457 BindingDB Entry DOI: 10.7270/Q21V5H87
					More data for this Ligand-Target Pair