UCSF

ZINC64549883

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: (2S)-N-[(1S)-1-cyano-3-phenyl-propyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfo (2S)-N-[(1S)-1-cyano-3-phenyl-pr…

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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) 5.84 13.57 -21.61 2 6 0 99 603.682 13 ↓
Hi High (pH 8-9.5) 6.02 11.2 -44.31 1 6 -1 105 602.674 13 ↓

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 397 0.21 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 3242 0.18 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 510 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 397 0.21 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 510 0.21 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 397 0.21 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 3242 0.18 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 510 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
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.