BDBM50453916 CHEMBL2112665

SMILES: OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCCC3)ncnc12

InChI Key: InChIKey=XVBOQLHAWOTAKR-HWWQOWPSSA-N

Data: 3 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 3 hits for monomerid = 50453916   

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 (Rattus norvegicus (rat))	BDBM50453916 (CHEMBL2112665) Show SMILES OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O3/c22-7-11-6-12(23)16(24-11)21-9-19-13-14(17-8-18-15(13)21)20-10-4-2-1-3-5-10/h8-12,16,22-23H,1-7H2,(H,17,18,20)/t11-,12+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand				J Med Chem 38: 4000-6 (1995) BindingDB Entry DOI: 10.7270/Q2W37WZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50453916 (CHEMBL2112665) Show SMILES OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O3/c22-7-11-6-12(23)16(24-11)21-9-19-13-14(17-8-18-15(13)21)20-10-4-2-1-3-5-10/h8-12,16,22-23H,1-7H2,(H,17,18,20)/t11-,12+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand				J Med Chem 38: 4000-6 (1995) BindingDB Entry DOI: 10.7270/Q2W37WZP
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50453916 (CHEMBL2112665) Show SMILES OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O3/c22-7-11-6-12(23)16(24-11)21-9-19-13-14(17-8-18-15(13)21)20-10-4-2-1-3-5-10/h8-12,16,22-23H,1-7H2,(H,17,18,20)/t11-,12+,16+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.21E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand				J Med Chem 38: 4000-6 (1995) BindingDB Entry DOI: 10.7270/Q2W37WZP
					More data for this Ligand-Target Pair