UCSF

ZINC26021403

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 27 No

Popular Name: (2R)-2-acetamido-N-[(1S)-1-[[(1S)-5-amino-1-formyl-pentyl]carbamoyl]-2-methyl-propyl]-4-methyl-penta (2R)-2-acetamido-N-[(1S)-1-[[(1S…

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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) 0.08 2.57 -59.01 6 8 1 132 385.529 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_BOVIN P07688 Cathepsin B, Bovin 4 0.44 Binding ≤ 1μM
CATB_BOVIN P07688 Cathepsin B, Bovin 4 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Trafficking and processing of endosomal TLR

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