BindingDB PrimarySearch

BDBM50313476 4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile::4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile::CHEMBL1084400

SMILES: FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N

InChI Key: InChIKey=XGXDWBUGQKHTSH-UHFFFAOYSA-N

Data: 1 KI 6 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50313476
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells				Bioorg Med Chem Lett 20: 6237-41 (2010) Article DOI: 10.1016/j.bmcl.2010.08.101 BindingDB Entry DOI: 10.7270/Q2RR1ZFT
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
Schering-Plough Corporation Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
Schering-Plough Corporation Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay				Bioorg Med Chem Lett 20: 6237-41 (2010) Article DOI: 10.1016/j.bmcl.2010.08.101 BindingDB Entry DOI: 10.7270/Q2RR1ZFT
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
Schering-Plough Corporation Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
Schering-Plough Corporation Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
Schering-Plough Corporation Curated by ChEMBL					More data for this Ligand-Target Pair