BDBM50183035 CHEMBL3818766

SMILES: O=C(NC1CC1)c1ccc(cc1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12

InChI Key: InChIKey=XRKMHXHISQLAAG-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50183035   

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
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50183035 (CHEMBL3818766) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12 Show InChI InChI=1S/C27H28N6O3/c34-25(30-21-10-11-21)20-8-6-19(7-9-20)23-17-29-33-24(23)31-27(36-22-4-2-1-3-5-22)32-26(33)28-16-18-12-14-35-15-13-18/h1-9,17-18,21H,10-16H2,(H,30,34)(H,28,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of TTK (unknown origin)				Bioorg Med Chem Lett 26: 3562-6 (2016) BindingDB Entry DOI: 10.7270/Q28G8NNB
					More data for this Ligand-Target Pair