BDBM50139813 CHEMBL3763434::US10138212, Example 84

SMILES: Nc1nc(C(=O)NCc2cccc3NCCOc23)c2cccc(F)c2n1

InChI Key: InChIKey=DGCHPJZKYSTJRK-UHFFFAOYSA-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 = 50139813   

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 A2a (Homo sapiens (Human))	BDBM50139813 (CHEMBL3763434 | US10138212, Example 84) Show SMILES Nc1nc(C(=O)NCc2cccc3NCCOc23)c2cccc(F)c2n1 Show InChI InChI=1S/C18H16FN5O2/c19-12-5-2-4-11-14(12)23-18(20)24-15(11)17(25)22-9-10-3-1-6-13-16(10)26-8-7-21-13/h1-6,21H,7-9H2,(H,22,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...				US Patent US10138212 (2018) BindingDB Entry DOI: 10.7270/Q2WM1GGB
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50139813 (CHEMBL3763434 | US10138212, Example 84) Show SMILES Nc1nc(C(=O)NCc2cccc3NCCOc23)c2cccc(F)c2n1 Show InChI InChI=1S/C18H16FN5O2/c19-12-5-2-4-11-14(12)23-18(20)24-15(11)17(25)22-9-10-3-1-6-13-16(10)26-8-7-21-13/h1-6,21H,7-9H2,(H,22,25)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...				Bioorg Med Chem Lett 26: 1348-54 (2016) BindingDB Entry DOI: 10.7270/Q2S46TT3
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50139813 (CHEMBL3763434 | US10138212, Example 84) Show SMILES Nc1nc(C(=O)NCc2cccc3NCCOc23)c2cccc(F)c2n1 Show InChI InChI=1S/C18H16FN5O2/c19-12-5-2-4-11-14(12)23-18(20)24-15(11)17(25)22-9-10-3-1-6-13-16(10)26-8-7-21-13/h1-6,21H,7-9H2,(H,22,25)(H2,20,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	135	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysi...				Bioorg Med Chem Lett 26: 1348-54 (2016) BindingDB Entry DOI: 10.7270/Q2S46TT3
					More data for this Ligand-Target Pair