UCSF

ZINC04598914

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2005 27 Yes

Popular Name: (S)-2-((S)-2-(((Benzyloxy)carbonyl)amino)-4-methylpentanamido)-4-methylpentanoic acid (S)-2-((S)-2-(((Benzyloxy)carbon…

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CAS Number: 7801-71-0

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) 3.52 -0.25 -52.01 2 7 -1 107 377.461 11 ↓

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 3000 0.29 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.29 Binding ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 1), Other Other 3000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 4.9 0.43 Binding ≤ 1μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 4.9 0.43 Binding ≤ 1μM
Z80742 Z80742 C6 (Glioma Cells) 3000 0.29 Binding ≤ 10μM
CAN1_RAT P97571 Calpain 1, Rat 3000 0.29 Binding ≤ 10μM
CAN1_HUMAN P07384 Calpain 1, Human 4.9 0.43 Binding ≤ 10μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 3000 0.29 Binding ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 4.9 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

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