UCSF

ZINC64549563

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

Popular Name: (2S)-N-[(1S)-1-cyano-2-phenyl-ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-pyridyl)p (2S)-N-[(1S)-1-cyano-2-phenyl-et…

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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) 6.95 16.91 -15.36 2 5 0 78 588.649 12 ↓
Hi High (pH 8-9.5) 7.14 14.45 -38.59 1 5 -1 84 587.641 12 ↓
Lo Low (pH 4.5-6) 6.95 16.78 -47.06 3 5 1 79 589.657 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 54 0.24 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.24 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 436 0.21 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 54 0.24 Binding ≤ 1μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 51 0.24 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 436 0.21 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 8 0.26 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 54 0.24 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 51 0.24 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 436 0.21 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 8 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
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.