UCSF

ZINC14210455

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 37 No

Popular Name: Boceprevir Boceprevir

Find On: PubMed — Wikipedia — Google

CAS Number: 394730-60-0

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) 1.80 6.12 -12.14 5 10 0 151 519.687 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.34e-02 g/l DrugBank-approved

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 6200 0.20 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
D2K2A8-1-V Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral Viruses 14 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 1μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 1μM
D2K2A8_9HEPC D2K2A8 Hepatitis C Virus NS4A Protein, 9hepc 14 0.30 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 6200 0.20 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 1100 0.23 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 40 0.28 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 760 0.23 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 75 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 120 0.26 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 32 0.28 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 14 0.30 Binding ≤ 10μM
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 14 0.30 Binding ≤ 10μM
D2K2A8_9HEPC D2K2A8 Hepatitis C Virus NS4A Protein, 9hepc 14 0.30 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 200 0.25 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
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation
Signaling by SCF-KIT
Trafficking and processing of endosomal TLR

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

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