General
Preferred name
Cruzain-IN-1
Synonyms
ML092 ()
ML920 ()
P&D ID
PD016037
CAS
1199523-24-4
Tags
available
covalent binder
probe
Probe info
Probe type
experimental probe
Probe sources
MLP Probes
Probe targets
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION We aim to discover and develop novel cruzain inhibitors to ultimately aid in the development of antitrypanosomal agents. (MLP Probes)
Cell lines
0
Organisms
2
Compound Sets
9
Cayman Chemical Bioactives
37350
CovBinderInPDB
CBR006777
EU-OPENSCREEN Bioactive Compound Library
EOS100493
MedChem Express Bioactive Compound Library
HY-10836
MLP Probes
MLSMR Probes +
Selleckchem Bioactive Compound Library
cruzain-in-1
TargetMol Bioactive Compound Library
T4736
The Pathogen Box
External IDs
14
Properties
(calculated by RDKit )
Molecular Weight
300.09
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
1
Rotatable Bonds
3
Ring Count
3
Aromatic Ring Count
3
cLogP
2.74
TPSA
79.42
Fraction CSP3
0.14
Chiral centers
0.0
Largest ring
6.0
QED
0.8
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Classification
Probe
Antitarget
Papain
Target
Cruzain
Parasite
Cysteine Protease
Disease
MALARIA
Pathway
Microbiology&virology
Anti-infection
Source data