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BDBM50148293 ((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclobutyl ester::CHEMBL116724

SMILES: CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O

InChI Key: InChIKey=DWJZGOVYSZIKRC-INIZCTEOSA-N

Data: 3 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 3 hits for monomerid = 50148293   
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))
BDBM50148293
PNG
(((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclo...)
Show SMILES CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O
Show InChI InChI=1S/C18H25NO3/c1-2-3-10-16(14-20)19-17(21)22-18(11-7-12-18)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,2-3,7,10-13H2,1H3,(H,19,21)/t16-/m0/s1
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PC cid
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Article
PubMed
n/an/a 2.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 microM Cbz-Phe-Arg-AMC as substrate


Bioorg Med Chem Lett 14: 3425-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.084
BindingDB Entry DOI: 10.7270/Q2SF2VMD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (Human))
BDBM50148293
PNG
(((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclo...)
Show SMILES CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O
Show InChI InChI=1S/C18H25NO3/c1-2-3-10-16(14-20)19-17(21)22-18(11-7-12-18)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,2-3,7,10-13H2,1H3,(H,19,21)/t16-/m0/s1
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against recombinant human cathepsin L was determined in a fluorescence assay using 5 microM Cbz-Phe-Arg-AMC ...


Bioorg Med Chem Lett 14: 3425-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.084
BindingDB Entry DOI: 10.7270/Q2SF2VMD
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50148293
PNG
(((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclo...)
Show SMILES CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O
Show InChI InChI=1S/C18H25NO3/c1-2-3-10-16(14-20)19-17(21)22-18(11-7-12-18)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,2-3,7,10-13H2,1H3,(H,19,21)/t16-/m0/s1
PDB
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PC cid
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UniChem

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Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against recombinant human cathepsin B was determined in a fluorescence assay using 10 microM Cbz-Phe-Arg-AMC...


Bioorg Med Chem Lett 14: 3425-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.084
BindingDB Entry DOI: 10.7270/Q2SF2VMD
More data for this
Ligand-Target Pair