UCSF

ZINC43123262

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 27 No

Popular Name: N-[(1S)-1-[(3-chlorophenyl)methyl]-2-(cyanomethylamino)-2-oxo-ethyl]-5-isopropyl-2-methyl-pyrazole-3 N-[(1S)-1-[(3-chlorophenyl)methy…

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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) 2.43 6.82 -17.12 2 7 0 100 387.871 7 ↓
Hi High (pH 8-9.5) 2.62 4.47 -42.12 1 7 -1 106 386.863 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 5012 0.27 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1995 0.30 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 79 0.37 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.33 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 794 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 79.4328235 0.37 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 501.187234 0.33 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 794.328235 0.32 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 5011.87234 0.27 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 1995.26231 0.30 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 79.4328235 0.37 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 501.187234 0.33 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 794.328235 0.32 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

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