UCSF

ZINC56764876

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 36 No

Popular Name: N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]isoxazole-1-carbonyl]-3-methy N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6…

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Annotations

Vendors

    None

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) 1.64 9.34 -14.01 1 9 0 99 492.576 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.29 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 0.22 Binding ≤ 10μM
LMCPB-1-E Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 1μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 2500 0.22 Binding ≤ 10μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Rings

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

No pre-computed analogs available. Try a structural similarity search.