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32

E3L065774
Internal ID: LIG000344
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000344/LIG000344.sdf
Basic Properties
Compound ID
E3L065774
Internal ID
LIG000344
Molecular formula
C27H30ClN7O3
Molecular weight
536.036000
Exact mass
535.209865
XLogP
3.4554
TPSA
123.3200
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
FBVLNDYWKXSEJE-UHFFFAOYSA-N
SMILES
CC(C)Nc1n[nH]c2c(CN3CCCC3)cc(-c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)nc12
Aliases
32 (preferred) BDBM755992 (source_id) MolGlueDB:1523 (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:BDBM755992 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755992 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1523 Open -
BindingDB BDBM755992 Open - 10.7270/Q2WM1K1R
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM755992 BDBM755992 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 CC(C)Nc1n[nH]c2c(CN3CCCC3)cc(-c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)nc12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000344/LIG000344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000344/LIG000344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000344/LIG000344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000344/LIG000344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000344/LIG000344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755992 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records