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10

E3L066063
Internal ID: LIG000633
MGDE3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000633/LIG000633.sdf
Basic Properties
Compound ID
E3L066063
Internal ID
LIG000633
Molecular formula
C11H12N2O2
Molecular weight
204.229000
Exact mass
204.089878
XLogP
0.9037
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
IMJAVZDZCOZXOZ-UHFFFAOYSA-N
SMILES
O=C1CCC(Nc2ccccc2)C(=O)N1
Aliases
10 (preferred) BDBM575328 (source_id) e3_ligand:80 (source_id) MolGlueDB:898 (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:BDBM575328 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575328 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:80 high
; deduplicated e3_ligand:80 into MolGlueDB:898; exact_duplicate; Tanimoto 1.0
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB898 Open -
e3_ligand 80 Open -
BindingDB BDBM575328 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM575328 BDBM575328 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
e3_ligand:80 - exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:898; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccccc2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000633/LIG000633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000633/LIG000633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000633/LIG000633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000633/LIG000633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000633/LIG000633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575328 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575328 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records