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PLX-4545

E3L067436
Internal ID: LIG002006
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/compound_structures/ligand_db/generated/LIG002006/LIG002006.sdf
Basic Properties
Compound ID
E3L067436
Internal ID
LIG002006
Molecular formula
C28H31N3O4
Molecular weight
473.573000
Exact mass
473.231456
XLogP
3.2370
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
DC50 = 6.00000000 nM
1 activity record(s) imported
InChIKey
DQYZQRGRHXEYPT-SDHOMARFSA-N
SMILES
O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
Aliases
PLX4545 (code) GTPL13574 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 molecular_glue molecular_glue Yes Yes high other:GTPL13574 high
PLX-4545 binds CRBN and selectively recruits IKZF2 for degradation.
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
PubChem CID166469167 Open Download
other GTPL13574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES not_needed Reference O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ccccc5)C4)ccc3C2=O)C(=O)N1 Canonical isomeric SMILES.
generated_3d SDF prepared Docking-ready public/compound_structures/ligand_db/generated/LIG002006/LIG002006.sdf Validated nonzero three-dimensional coordinates.
Activity
Target Source Assay Result Potency Literature Records
IKZF2
Q9UKS7
Neo-substrate 		other:GTPL13574 DC50 6 nM Very high - 1