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CPD-2743

E3L066645
Internal ID: LIG001215
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001215/LIG001215.sdf
Basic Properties
Compound ID
E3L066645
Internal ID
LIG001215
Molecular formula
C25H29N3O4
Molecular weight
435.524000
Exact mass
435.215806
XLogP
2.2186
TPSA
71.1100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 808.00000000 nM
1 activity record(s) imported
InChIKey
QANUJVJMFPONSK-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2)C(=O)N1
Aliases
CPD-2743 (preferred) BDBM50631810 (source_id) MolGlueDB:317 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631810 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB317 Open -
BindingDB BDBM50631810 Open - 10.1039/d3md00652b PMID: 38389883
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50631810 BDBM50631810 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001215/LIG001215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001215/LIG001215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001215/LIG001215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001215/LIG001215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001215/LIG001215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631810 IC50 808 nM Moderate DOI: 10.1039/d3md00652b
PMID: 38389883 		1