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11

E3L066842
Internal ID: LIG001412
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001412/LIG001412.sdf
Basic Properties
Compound ID
E3L066842
Internal ID
LIG001412
Molecular formula
C26H27N3O5
Molecular weight
461.518000
Exact mass
461.195071
XLogP
1.3446
TPSA
99.1800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
SKXWODBULYQGBD-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4ccccc4)CC3O)C2=O)C(=O)N1
Aliases
11 (preferred) BDBM756539 (source_id) MolGlueDB:1462 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756539 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756539 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1462 Open -
BindingDB BDBM756539 Open - 10.7270/Q21V5KQW
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM756539 BDBM756539 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(N2Cc3c(ccc4c3OCC43CCN(Cc4ccccc4)CC3O)C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001412/LIG001412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001412/LIG001412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001412/LIG001412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001412/LIG001412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001412/LIG001412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756539 IC50 300 nM Moderate DOI: 10.7270/Q21V5KQW 2 source records