BDBM50136777 CHEMBL3753077

SMILES: COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1

InChI Key: InChIKey=ZJZWZIXSGNFWQQ-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50136777   

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
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50136777 (CHEMBL3753077) Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS1 by fluorescence analysis				Bioorg Med Chem Lett 26: 328-33 (2016) BindingDB Entry DOI: 10.7270/Q20003ZD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50136777 (CHEMBL3753077) Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 by fluorescence analysis				Bioorg Med Chem Lett 26: 328-33 (2016) BindingDB Entry DOI: 10.7270/Q20003ZD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tankyrase 1/2 (Homo sapiens (Human))	BDBM50136777 (CHEMBL3753077) Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of tankyrase in WNT3a-stimulated human HEK293 cells by luciferase reporter gene assay				Bioorg Med Chem Lett 26: 328-33 (2016) BindingDB Entry DOI: 10.7270/Q20003ZD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50136777 (CHEMBL3753077) Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 by fluorescence analysis				Bioorg Med Chem Lett 26: 328-33 (2016) BindingDB Entry DOI: 10.7270/Q20003ZD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50136777 (CHEMBL3753077) Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1 Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS1 by fluorescence analysis				Bioorg Med Chem Lett 26: 328-33 (2016) BindingDB Entry DOI: 10.7270/Q20003ZD
					More data for this Ligand-Target Pair				3D Structure (crystal)