UCSF

ZINC01886491

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 18 No

Popular Name: N-Boc-L-phenylalaninal N-Boc-L-phenylalaninal

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103127-53-3 , 72155-45-4 , 77119-85-8 , 98818-36-1 , [ 72155-45-4 ] , [103127-53-3] , [72155-45-4] , [98818-36-1]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.54 1.06 -11.67 1 4 0 55 249.31 6 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 6.800000000000000e+001 - 7.000000000000000e+001 KeyOrganics
melting_point 68 - 70 KeyOrganics
MP 68-70° Matrix Scientific
Mp [°C] 85 - 89 Acros Organics
Mp [°C] 86 - 89 Acros Organics
Purity 95% Fluorochem
Purity 97% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Boiling_Point n.d. Squarix
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 110 0.54 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 110 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Analogs ( Draw Identity 99% 90% 80% 70% )