UCSF

ZINC64549803

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluoro-phenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-met (2S)-N-[(1S)-1-cyano-2-(4-cyano-…

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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) 4.91 11.91 -24.11 2 7 0 123 600.638 11 ↓
Hi High (pH 8-9.5) 5.09 10.04 -42.01 1 7 -1 129 599.63 11 ↓

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 143 0.23 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.25 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 121 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.25 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 169 0.23 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 143 0.23 Binding ≤ 1μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 23 0.25 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.9 0.30 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 121 0.23 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 28 0.25 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 169 0.23 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 0.2 0.32 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 143 0.23 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 23 0.25 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 0.9 0.30 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 121 0.23 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 28 0.25 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 169 0.23 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 0.2 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

Rings

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

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