UCSF

ZINC02516824

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 No

Popular Name: (1-Methyl-2-oxoethyl)carbamic acid tert-butyl ester (1-Methyl-2-oxoethyl)carbamic ac…

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CAS Numbers: 114857-00-0 , 79069-50-4 , [ 79069-50-4 ] , [79069-50-4]

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) 3.08 0.05 -9.79 1 4 0 55 173.212 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 84-85° Oakwood Chemical
Mp [°C] 86.4 - 87.6 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0195212A2; EP0195212B1; EP0230242A2; EP0503627A1; EP0516154A1; EP0595183A1; EP0595183B1; EP0598129A1; EP0759902A1; EP0759902B1; EP0761678A1; EP0761678B1; EP0934950A1; EP1042298A1; EP1047690A1; US4164571; US4533657; US5223485; US5371086; US5496927; US565 IBM Patent Data
Boiling_Point n.d. Squarix
P phrase P262: Do not get in eyes, on skin, or on clothing Acros Organics
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-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 200 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 200 0.78 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 200 0.78 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% )

No pre-computed analogs available. Try a structural similarity search.