UCSF

ZINC13676362

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 38 No

Popular Name: 4-[4-[4-(tert-butylamino)-1-piperidyl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide 4-[4-[4-(tert-butylamino)-1-pipe…

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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) 5.26 11 -50.33 4 7 1 102 516.71 8 ↓

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 0 0.00 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1600 0.21 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.20 Binding ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 0.25 0.35 Binding ≤ 1μM
CATK_RABIT P43236 Cathepsin K, Rabit 0.25 0.35 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 1600 0.21 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 3900 0.20 Binding ≤ 10μM
Z100750 Z100750 Osteoclasts 40 0.27 Functional ≤ 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% )

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