BDBM50081561 CHEMBL3422072

SMILES: O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1

InChI Key: InChIKey=UPBYKYBKDRDENP-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 = 50081561   

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))	BDBM50081561 (CHEMBL3422072) Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1 Show InChI InChI=1S/C30H30N4O3/c35-19-34-16-14-25(15-17-34)37-24-11-8-22(9-12-24)29-26-18-23(10-13-27(26)32-33-29)30(36)31-28(21-6-7-21)20-4-2-1-3-5-20/h1-5,8-13,18-19,21,25,28H,6-7,14-17H2,(H,31,36)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...				J Med Chem 58: 3366-92 (2015) Article DOI: 10.1021/jm501740a BindingDB Entry DOI: 10.7270/Q2Q52RCN
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50081561 (CHEMBL3422072) Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1 Show InChI InChI=1S/C30H30N4O3/c35-19-34-16-14-25(15-17-34)37-24-11-8-22(9-12-24)29-26-18-23(10-13-27(26)32-33-29)30(36)31-28(21-6-7-21)20-4-2-1-3-5-20/h1-5,8-13,18-19,21,25,28H,6-7,14-17H2,(H,31,36)(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...				J Med Chem 58: 3366-92 (2015) Article DOI: 10.1021/jm501740a BindingDB Entry DOI: 10.7270/Q2Q52RCN
					More data for this Ligand-Target Pair