UCSF

ZINC03992480

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 49 No

Popular Name: Telaprevir Telaprevir

Find On: PubMed — Wikipedia — Google

CAS Number: 402957-28-2

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) 2.76 8.42 -16.9 4 13 0 180 679.863 14 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.55e-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 4400 0.15 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 630 0.18 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.16 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.17 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.21 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.22 Binding ≤ 10μM
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.15 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 44 0.21 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 9600 0.14 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 630 0.18 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 300 0.19 Binding ≤ 1μM
CMA1_HUMAN P23946 Chymase, Human 26 0.22 Binding ≤ 1μM
CELA1_HUMAN Q9UNI1 Elastase 1, Human 30 0.21 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 100 0.20 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 680 0.18 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 2300 0.16 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 630 0.18 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 3500 0.16 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 1350 0.17 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 300 0.19 Binding ≤ 10μM
CMA1_HUMAN P23946 Chymase, Human 26 0.22 Binding ≤ 10μM
CELA1_HUMAN Q9UNI1 Elastase 1, Human 30 0.21 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 100 0.20 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 680 0.18 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 1100 0.17 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.