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BDBM19614 (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide::Heterocyclic arylaminoethyl amide, 3

SMILES: COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1

InChI Key: InChIKey=VFNWTXUFNNOQHD-QFIPXVFZSA-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 = 19614   
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 S


(Homo sapiens (Human))
BDBM19614
PNG
((2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{...)
Show SMILES COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
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Article
PubMed
29 -10.7n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...


Bioorg Med Chem Lett 16: 1975-80 (2006)

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


(Homo sapiens (human))
BDBM19614
PNG
((2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{...)
Show SMILES COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
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PC sid
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...


Bioorg Med Chem Lett 16: 1975-80 (2006)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19614
PNG
((2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{...)
Show SMILES COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
>3.00E+4n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...


Bioorg Med Chem Lett 16: 1975-80 (2006)

More data for this
Ligand-Target Pair