UCSF

ZINC26742879

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 29 Yes

Popular Name: (2S)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S)-1-(ethylcarbamoyl)butyl]-4-methyl-pentanamid (2S)-2-[[(2R)-2-amino-3-phenyl-p…

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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) 1.74 4.29 -47.47 6 7 1 115 405.563 12 ↓
Hi High (pH 8-9.5) 1.74 3.96 -10.73 5 7 0 113 404.555 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 244 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 244 0.32 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 244 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

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