BDBM50508536 CHEMBL4442954

SMILES: CN1CCC(CC1=O)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1

InChI Key: InChIKey=MIXUMTKYLQJBNN-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50508536   

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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50508536 (CHEMBL4442954) Show SMILES CN1CCC(CC1=O)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1 Show InChI InChI=1S/C29H27N7O2/c1-35-11-6-18-3-4-19(13-26(18)35)23-14-21(15-24-28(23)32-10-9-31-24)33-25-17-30-8-5-22(25)29(38)34-20-7-12-36(2)27(37)16-20/h3-6,8-11,13-15,17,20,33H,7,12,16H2,1-2H3,(H,34,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Selvita S.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...				Bioorg Med Chem Lett 29: 646-653 (2019) Article DOI: 10.1016/j.bmcl.2018.12.034
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50508536 (CHEMBL4442954) Show SMILES CN1CCC(CC1=O)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1 Show InChI InChI=1S/C29H27N7O2/c1-35-11-6-18-3-4-19(13-26(18)35)23-14-21(15-24-28(23)32-10-9-31-24)33-25-17-30-8-5-22(25)29(38)34-20-7-12-36(2)27(37)16-20/h3-6,8-11,13-15,17,20,33H,7,12,16H2,1-2H3,(H,34,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
Selvita S.A. Curated by ChEMBL					Assay Description Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose...				Bioorg Med Chem Lett 29: 646-653 (2019) Article DOI: 10.1016/j.bmcl.2018.12.034
					More data for this Ligand-Target Pair