BDBM19518 (2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide::CHEMBL195454::trifluoroethylamine analogue, 1
SMILES: CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(F)(F)F)C(=O)NCC#N
InChI Key: InChIKey=RSIVRPBUNKODPD-ZEQRLZLVSA-N
Data: 8 IC50
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)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 451 | n/a | n/a | n/a | n/a | 6.5 | 22 |
Merck Frosst Centre for Therapeutic Research | Assay Description Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ... | Bioorg Med Chem Lett 16: 1985-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.071 BindingDB Entry DOI: 10.7270/Q237770H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | 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 | 1.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research | Assay Description Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ... | Bioorg Med Chem Lett 16: 1985-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.071 BindingDB Entry DOI: 10.7270/Q237770H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin K (Oryctolagus cuniculus (rabbit)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | <0.00500 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research | Assay Description Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ... | Bioorg Med Chem Lett 16: 1985-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.071 BindingDB Entry DOI: 10.7270/Q237770H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cruzipain (Trypanosoma cruzi) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of trypanosoma cruzi Cruzipain | Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 451 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against cathepsin S from human | Bioorg Med Chem Lett 15: 4741-4 (2005) Article DOI: 10.1016/j.bmcl.2005.07.071 BindingDB Entry DOI: 10.7270/Q20001NJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | 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 | 1.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against cathepsin B from human | Bioorg Med Chem Lett 15: 4741-4 (2005) Article DOI: 10.1016/j.bmcl.2005.07.071 BindingDB Entry DOI: 10.7270/Q20001NJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Procathepsin L (Homo sapiens (Human)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | 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 | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against cathepsin L from human | Bioorg Med Chem Lett 15: 4741-4 (2005) Article DOI: 10.1016/j.bmcl.2005.07.071 BindingDB Entry DOI: 10.7270/Q20001NJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Procathepsin L (Homo sapiens (Human)) | BDBM19518 ((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...) | 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 | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research | Assay Description Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ... | Bioorg Med Chem Lett 16: 1985-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.071 BindingDB Entry DOI: 10.7270/Q237770H | |||||||||||
More data for this Ligand-Target Pair |