BDBM50455605 2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (16f)::CHEMBL2113481

SMILES: CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCC

InChI Key: InChIKey=WWKUVWQDKNVTDS-KSVNGYGVSA-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 = 50455605   

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 A2 receptor (Rattus norvegicus (rat))	BDBM50455605 (2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...) Show SMILES CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H28N6O4/c1-3-5-7-8-9-12-24-17(21)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-10-6-4-2/h11,14-16,20,27-28H,3-7,10H2,1-2H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	169	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.				J Med Chem 35: 2881-90 (1992) BindingDB Entry DOI: 10.7270/Q22B8ZMC
					More data for this Ligand-Target Pair
Adenosine A2 receptor (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50455605 (2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...) Show SMILES CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H28N6O4/c1-3-5-7-8-9-12-24-17(21)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-10-6-4-2/h11,14-16,20,27-28H,3-7,10H2,1-2H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	169	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA as radioligand.				J Med Chem 35: 2881-90 (1992) BindingDB Entry DOI: 10.7270/Q22B8ZMC
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50455605 (2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...) Show SMILES CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H28N6O4/c1-3-5-7-8-9-12-24-17(21)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-10-6-4-2/h11,14-16,20,27-28H,3-7,10H2,1-2H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.				J Med Chem 35: 2881-90 (1992) BindingDB Entry DOI: 10.7270/Q22B8ZMC
					More data for this Ligand-Target Pair