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BDBM50114024 CHEMBL3605413

SMILES: Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N

InChI Key: InChIKey=NEJGUCSKQVFSJQ-UHFFFAOYSA-N

Data: 3 KI

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 = 50114024   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin K


(Homo sapiens (human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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PC cid
PC sid
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Similars

PDB
PubMed
22n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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PC cid
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PubMed
720n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
PDB
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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
UniChem

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PubMed
5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair