BDBM50438370 CHEMBL2413101

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNc5ccc([N+]([O-])=O)c6nonc56)cc4)cc3)ncnc12

InChI Key: InChIKey=NBSYYLNUNTVGPG-WCDBERHZSA-N

Data: 2 KI

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 2 hits for monomerid = 50438370   

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 A1 receptor (BOVINE)	BDBM50438370 (CHEMBL2413101) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNc5ccc([N+]([O-])=O)c6nonc56)cc4)cc3)ncnc12 |r| Show InChI InChI=1S/C34H33N11O9/c46-15-24-30(49)31(50)34(53-24)44-17-39-29-32(37-16-38-33(29)44)41-21-7-3-19(4-8-21)14-26(48)40-20-5-1-18(2-6-20)13-25(47)36-12-11-35-22-9-10-23(45(51)52)28-27(22)42-54-43-28/h1-10,16-17,24,30-31,34-35,46,49-50H,11-15H2,(H,36,47)(H,40,48)(H,37,38,41)/t24-,30-,31-,34-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins				Bioorg Med Chem Lett 23: 26-36 (2012) Article DOI: 10.1016/j.bmcl.2012.10.112 BindingDB Entry DOI: 10.7270/Q2XK8H03
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50438370 (CHEMBL2413101) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNc5ccc([N+]([O-])=O)c6nonc56)cc4)cc3)ncnc12 |r| Show InChI InChI=1S/C34H33N11O9/c46-15-24-30(49)31(50)34(53-24)44-17-39-29-32(37-16-38-33(29)44)41-21-7-3-19(4-8-21)14-26(48)40-20-5-1-18(2-6-20)13-25(47)36-12-11-35-22-9-10-23(45(51)52)28-27(22)42-54-43-28/h1-10,16-17,24,30-31,34-35,46,49-50H,11-15H2,(H,36,47)(H,40,48)(H,37,38,41)/t24-,30-,31-,34-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]-ADAC from adenosine A1 receptor in rat cerebral cortex membranes after 120 mins by filter binding method				J Med Chem 61: 4301-4316 (2018) Article DOI: 10.1021/acs.jmedchem.7b01627 BindingDB Entry DOI: 10.7270/Q23R0WG5
					More data for this Ligand-Target Pair