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NX-5948

E3L067438
Internal ID: LIG002008
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/compound_structures/ligand_db/generated/LIG002008/LIG002008.sdf
Basic Properties
Compound ID
E3L067438
Internal ID
LIG002008
Molecular formula
C42H54N12O5
Molecular weight
806.973000
Exact mass
806.434013
XLogP
2.6813
TPSA
202.3300
HBA / HBD
12 / 4
Rotatable bonds
11
Heavy atoms / rings
59 / 8
Activity summary
1 activity record(s) imported
InChIKey
HPTPDBYCFHFWJG-CWTKIQHKSA-N
SMILES
CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CCN(c7ccc(C(=O)N[C@H]8CCC(=O)NC8=O)nc7)CC6)CC5)cc4)n3)C2)C1=O
Aliases
Bexobrutideg (synonym) NX5948 (code)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 recruiter full_protac Yes Yes medium PubChem:CID156464216 high
NX-5948 recruits CRBN to induce BTK ubiquitination and degradation.
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
PubChem CID156464216 Open Download
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES not_needed Reference CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CCN(c7ccc(C(=O)N[C@H]8CCC(=O)NC8=O)nc7)CC6)CC5)cc4)n3)C2)C1=O Canonical isomeric SMILES.
generated_3d SDF prepared Docking-ready public/compound_structures/ligand_db/generated/LIG002008/LIG002008.sdf Generated from PubChem isomeric structure and validated in three dimensions.
Activity
Target Source Assay Result Potency Literature Records
BTK
Q06187
Neo-substrate 		PubChem:CID156464216 other - - 1