General
Preferred name
PD138961
Synonyms
P&D ID
PD138961
CAS
5196-28-1
Tags
covalent binder
natural product
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
5
Organisms
1
Compound Sets
1
CovalentInDB
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
14
Properties
(calculated by RDKit )
Molecular Weight
216.04
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
2
Aromatic Ring Count
1
cLogP
1.55
TPSA
60.44
Fraction CSP3
0.08
Chiral centers
0.0
Largest ring
6.0
QED
0.53
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Source data
