BDBM50322923 6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)picolinonitrile::6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile::CHEMBL1209147

SMILES: CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1

InChI Key: InChIKey=CWICZCHZPOSFKO-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 3 hits for monomerid = 50322923   

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
Cathepsin S (Homo sapiens (Human))	BDBM50322923 (6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...) Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1 Show InChI InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50322923 (6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...) Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1 Show InChI InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	138	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells assessed as induction of accumulation of lip10				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM50322923 (6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...) Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1 Show InChI InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair