UCSF

ZINC56764872

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 37 No

Popular Name: N-[(1R)-1-[(3aS,6aR)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazole-1-carbonyl]-3-me N-[(1R)-1-[(3aS,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) 3.05 10.33 -13.05 2 8 0 99 504.631 7 ↓

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 119 0.26 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
CATL3-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 434 0.24 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 93 0.27 Binding ≤ 10μM
LMCPB-1-E Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_RAT P00787 Cathepsin B, Rat 119 0.26 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 119 0.26 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 3.5 0.32 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 370 0.24 Binding ≤ 1μM
CATL3_PARTE Q94715 Cathepsin L2, Parte 370 0.24 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 434 0.24 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 93.2 0.27 Binding ≤ 1μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 49.5 0.28 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 119 0.26 Binding ≤ 10μM
CATB_RAT P00787 Cathepsin B, Rat 119 0.26 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 3.5 0.32 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 370 0.24 Binding ≤ 10μM
CATL3_PARTE Q94715 Cathepsin L2, Parte 370 0.24 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 434 0.24 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 93.2 0.27 Binding ≤ 10μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 49.5 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
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% )

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