UCSF

ZINC36338744

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 22 Yes

Popular Name: (2S)-2-amino-N-[(1S)-1-cyano-2-phenyl-ethyl]-3-phenyl-propanamide (2S)-2-amino-N-[(1S)-1-cyano-2-p…

Find On: PubMed — Wikipedia — Google

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) 1.66 6.86 -50.34 4 4 1 81 294.378 6 ↓
Mid Mid (pH 6-8) 1.66 6.56 -11.57 3 4 0 79 293.37 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 6296 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 294 0.42 Binding ≤ 1μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 294 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
MHC class II antigen presentation

Rings

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

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