UCSF

ZINC13676336

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 No

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide N-[1-(cyanomethylcarbamoyl)cyclo…

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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) 3.19 7.89 -56.22 4 7 1 102 446.575 6 ↓

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 614 0.26 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 2274 0.24 Binding ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 77 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 614 0.26 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.4 0.40 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 614 0.26 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 0.4 0.40 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 2274 0.24 Binding ≤ 10μM
Z100750 Z100750 Osteoclasts 77 0.30 Functional ≤ 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.