BDBM50082203 CHEMBL3422651

SMILES: CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12

InChI Key: InChIKey=OOGHGWKBJXQNEJ-QFIPXVFZSA-N

Data: 5 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 5 hits for monomerid = 50082203   

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 2 (Homo sapiens (Human))	BDBM50082203 (CHEMBL3422651) Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r| Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	384	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082203 (CHEMBL3422651) Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r| Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50082203 (CHEMBL3422651) Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r| Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082203 (CHEMBL3422651) Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r| Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) (Homo sapiens (Human))	BDBM50082203 (CHEMBL3422651) Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r| Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	343	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis				J Med Chem 58: 3611-25 (2015) Article DOI: 10.1021/acs.jmedchem.5b00352 BindingDB Entry DOI: 10.7270/Q2571DQB
					More data for this Ligand-Target Pair