UCSF

ZINC56746243

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 29 No

Popular Name: (2S)-1-[(2R)-2-amino-3-methyl-butanoyl]-N-[(1R)-1-benzyl-3,3,3-trifluoro-2-oxo-propyl]pyrrolidine-2- (2S)-1-[(2R)-2-amino-3-methyl-bu…

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Annotations

Vendors

    None

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) 1.03 7.71 -45.27 4 6 1 94 414.448 8 ↓
Hi High (pH 8-9.5) 1.03 7.4 -16.8 3 6 0 93 413.44 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.34 Binding ≤ 10μM
CTRA-3-E Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CMA1_HUMAN P23946 Chymase, Human 82.1 0.34 Binding ≤ 1μM
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 4400 0.26 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 82.1 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Metabolism of Angiotensinogen to Angiotensins
Signaling by SCF-KIT

Rings

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

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