BDBM191816 US9187428, 44

SMILES: CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1

InChI Key: InChIKey=KXKGESVADAZNSM-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 191816   

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))	BDBM191816 (US9187428, 44) Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1 |(7.34,-5.39,;7.34,-3.85,;6,-3.08,;6,-1.54,;4.67,-3.85,;3.33,-3.08,;2,-3.85,;.67,-3.08,;-.67,-3.85,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-6,-3.85,;-4.67,-1.54,;-6,-.77,;-7.34,,;-3.33,-.77,;-3.33,.77,;-4.67,1.54,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,6.16,;-2,3.08,;-2,1.54,;-.67,.77,;.67,1.54,;-2,-1.54,;-.67,-.77,;.67,,;2,-5.39,;3.33,-6.16,;4.67,-5.39,)| Show InChI InChI=1S/C23H20N6O3S/c1-27-22(30)18-8-13(6-7-28-18)12-33-23-17(11-25)20(16(10-24)21(26)29-23)15-5-4-14(31-2)9-19(15)32-3/h4-9H,12H2,1-3H3,(H2,26,29)(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	0.400	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...				US Patent US9187428 (2015) BindingDB Entry DOI: 10.7270/Q29Z93Q4
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM191816 (US9187428, 44) Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1 |(7.34,-5.39,;7.34,-3.85,;6,-3.08,;6,-1.54,;4.67,-3.85,;3.33,-3.08,;2,-3.85,;.67,-3.08,;-.67,-3.85,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-6,-3.85,;-4.67,-1.54,;-6,-.77,;-7.34,,;-3.33,-.77,;-3.33,.77,;-4.67,1.54,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,6.16,;-2,3.08,;-2,1.54,;-.67,.77,;.67,1.54,;-2,-1.54,;-.67,-.77,;.67,,;2,-5.39,;3.33,-6.16,;4.67,-5.39,)| Show InChI InChI=1S/C23H20N6O3S/c1-27-22(30)18-8-13(6-7-28-18)12-33-23-17(11-25)20(16(10-24)21(26)29-23)15-5-4-14(31-2)9-19(15)32-3/h4-9H,12H2,1-3H3,(H2,26,29)(H,27,30)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...				US Patent US9187428 (2015) BindingDB Entry DOI: 10.7270/Q29Z93Q4
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM191816 (US9187428, 44) Show SMILES CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1 |(7.34,-5.39,;7.34,-3.85,;6,-3.08,;6,-1.54,;4.67,-3.85,;3.33,-3.08,;2,-3.85,;.67,-3.08,;-.67,-3.85,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-6,-3.85,;-4.67,-1.54,;-6,-.77,;-7.34,,;-3.33,-.77,;-3.33,.77,;-4.67,1.54,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,6.16,;-2,3.08,;-2,1.54,;-.67,.77,;.67,1.54,;-2,-1.54,;-.67,-.77,;.67,,;2,-5.39,;3.33,-6.16,;4.67,-5.39,)| Show InChI InChI=1S/C23H20N6O3S/c1-27-22(30)18-8-13(6-7-28-18)12-33-23-17(11-25)20(16(10-24)21(26)29-23)15-5-4-14(31-2)9-19(15)32-3/h4-9H,12H2,1-3H3,(H2,26,29)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	7.4	37
Bayer Intellectual Property GmbH US Patent					Assay Description The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...				US Patent US9187428 (2015) BindingDB Entry DOI: 10.7270/Q29Z93Q4
					More data for this Ligand-Target Pair