BDBM50453222 CHEMBL2113509

SMILES: CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1

InChI Key: InChIKey=FIZRNRNEIRBGSK-PFHKOEEOSA-N

Data: 5 KI  1 IC50  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 7 hits for monomerid = 50453222   

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 (Homo sapiens (Human))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Inhibition of adenylate cyclase via A1 receptors in rat fat cell membranes				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine A2 receptor (Homo sapiens (Human))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Binding affinity against high affinity component of adenosine A1 receptors from rat brain membranes using [3H]DPCPX				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Binding affinity against A1 adenosine receptors from rat brain membranes using [3H]CCPA				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Binding affinity against A1 adenosine receptors from rat brain membranes using [3H]CCPA				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptors from rat brain membranes using [3H]CCPA				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine A2 receptor (Homo sapiens (Human))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	62	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor from rat striatal membranes with 50 nM CPA using [3H]-NECA				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50453222 (CHEMBL2113509) Show SMILES CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C17H22N6O4/c1-3-5-6-7-9-21-14(18)10-15(22-9)23(8-20-10)17-12(25)11(24)13(27-17)16(26)19-4-2/h8,11-13,17,24-25H,3-5H2,1-2H3,(H,19,26)(H2,18,21,22)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Inhibition of adenylate cyclase via A1 receptors in rat fat cell membranes				J Med Chem 35: 2363-8 (1992) BindingDB Entry DOI: 10.7270/Q2M9098M
					More data for this Ligand-Target Pair