UCSF

ZINC36144381

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 40 No

Popular Name: (2R,3S)-N-[(1R,2R)-1-benzyl-4-(butylamino)-2-hydroxy-4-oxo-butyl]-3-methyl-2-[[2-(2-naphthyl)acetyl] (2R,3S)-N-[(1R,2R)-1-benzyl-4-(b…

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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) 5.09 12.02 -16.76 4 7 0 108 545.724 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.23 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Collagen degradation
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation

Rings

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