UCSF

ZINC13676382

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 No

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholinothiazol-4-yl)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) 2.67 6.48 -16.48 2 8 0 107 453.568 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 4200 0.24 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 41 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 9.5 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 2.3 0.38 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 2900 0.24 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 9.5 0.35 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 2.3 0.38 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 6700 0.23 Binding ≤ 10μM
Z100750 Z100750 Osteoclasts 35 0.33 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% )