UCSF

ZINC66074042

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 15 No

Popular Name: (3S)-3-phenethylpyrrolidine-1-carbonitrile (3S)-3-phenethylpyrrolidine-1-ca…

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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) 2.94 9.63 -5.64 0 2 0 27 200.285 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-6-E Cathepsin B (cluster #6 Of 6), Eukaryotic Eukaryotes 5012 0.49 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1995 0.53 Binding ≤ 10μM
CATK-3-E Cathepsin K (cluster #3 Of 3), Eukaryotic Eukaryotes 1259 0.55 Binding ≤ 10μM
CATL1-4-E Cathepsin L (cluster #4 Of 5), Eukaryotic Eukaryotes 631 0.58 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1585 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 5011.87234 0.49 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 1258.92541 0.55 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 630.957344 0.58 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 1584.89319 0.54 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 1995.26231 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
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.