UCSF

ZINC13680851

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: (1S,2S)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1S,2S)-N-(cyanomethyl)-5,5-difl…

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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) 4.66 11.28 -10.38 1 3 0 53 400.494 5 ↓

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 1 0.45 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 38 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 16 0.39 Functional ≤ 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

Rings

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

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