BDBM86761 CAS_35920-39-9::NECA::NSC_448222

SMILES: CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=JADDQZYHOWSFJD-UHFFFAOYSA-N

Data: 4 KI

PDB links: 7 PDB IDs match this monomer.

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 = 86761   

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 (Homo sapiens (Human))	BDBM86761 (CAS_35920-39-9 | NECA | NSC_448222) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	14	-10.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (30 ug proteins) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mM MgCl2, 2 units/...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM86761 (CAS_35920-39-9 | NECA | NSC_448222) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	16	-10.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (30 ug) were incubated at 25 °C for 90 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mm MgCl2, 2 units/mL ADA, ...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Homo sapiens (Human))	BDBM86761 (CAS_35920-39-9 | NECA | NSC_448222) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by PDSP Ki Database									Bioorg Med Chem 15: 3235-40 (2007) Article DOI: 10.1016/j.bmc.2007.02.043 BindingDB Entry DOI: 10.7270/Q28G8J9M
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM86761 (CAS_35920-39-9 | NECA | NSC_448222) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	73	-9.73	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (90 ug) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 5 mM MgCl2, 1 mM EDTA, 2 un...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair