BDBM50369107 CHEMBL603596

SMILES: CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1

InChI Key: InChIKey=WQBPYZUGYLYXQP-VDXVPGQCSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50369107   

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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50369107 (CHEMBL603596) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1 |r| Show InChI InChI=1S/C21H20N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)8-7-11-3-5-12(9-28)6-4-11/h3-6,9-10,15-17,21,29-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.30	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 A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.				J Med Chem 38: 1462-72 (1995) BindingDB Entry DOI: 10.7270/Q2R78FWX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50369107 (CHEMBL603596) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1 |r| Show InChI InChI=1S/C21H20N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)8-7-11-3-5-12(9-28)6-4-11/h3-6,9-10,15-17,21,29-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+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 receptor from rat brain using [3H]CHA as a radioligand.				J Med Chem 38: 1462-72 (1995) BindingDB Entry DOI: 10.7270/Q2R78FWX
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50369107 (CHEMBL603596) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1 |r| Show InChI InChI=1S/C21H20N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)8-7-11-3-5-12(9-28)6-4-11/h3-6,9-10,15-17,21,29-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Functional activity against adenosine A2a receptor from rat aorta.				J Med Chem 38: 1462-72 (1995) BindingDB Entry DOI: 10.7270/Q2R78FWX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50369107 (CHEMBL603596) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C=O)cc1 |r| Show InChI InChI=1S/C21H20N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)8-7-11-3-5-12(9-28)6-4-11/h3-6,9-10,15-17,21,29-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ di Camerino Curated by ChEMBL					Assay Description Functional activity against adenosine A1 receptor from rat atria.				J Med Chem 38: 1462-72 (1995) BindingDB Entry DOI: 10.7270/Q2R78FWX
					More data for this Ligand-Target Pair