UCSF

ZINC13544535

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 35 Yes

Popular Name: benzyl benzyl

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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) 4.91 9.98 -15.65 2 8 0 122 470.529 12 ↓
Hi High (pH 8-9.5) 5.09 7.57 -45.58 1 8 -1 128 469.521 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 50 0.29 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 50 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Rings

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