BDBM50139773 CHEMBL3765379::US10138212, Example 101

SMILES: Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1

InChI Key: InChIKey=GVEURWJFYNZAPS-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50139773   

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))	BDBM50139773 (CHEMBL3765379 | US10138212, Example 101) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1 Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	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 A2a (Homo sapiens (Human))	BDBM50139773 (CHEMBL3765379 | US10138212, Example 101) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1 Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.200	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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50139773 (CHEMBL3765379 | US10138212, Example 101) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1 Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to rat A2A adenosine receptor				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))	BDBM50139773 (CHEMBL3765379 | US10138212, Example 101) Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1 Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
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