UCSF

ZINC38218180

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2010 35 Yes

Popular Name: (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4 (2S)-N-(1-cyanocyclopropyl)-2-[[…

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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) 3.61 9.13 -23.42 2 6 0 99 507.578 10 ↓

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 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 1 0.36 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 1 0.36 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% )