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16

E3L065506
Internal ID: LIG000076
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000076/LIG000076.sdf
Basic Properties
Compound ID
E3L065506
Internal ID
LIG000076
Molecular formula
C12H11N3O2
Molecular weight
229.239000
Exact mass
229.085127
XLogP
1.0140
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
BAKPTAUWMLOPKZ-UHFFFAOYSA-N
SMILES
O=C1CCC(n2cnc3ccccc32)C(=O)N1
Aliases
16 (preferred) BDBM50631124 (source_id) MolGlueDB:1053 (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:BDBM50631124 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631124 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1053 Open -
BindingDB BDBM50631124 Open - 10.7270/Q2FN1BRK
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50631124 BDBM50631124 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(n2cnc3ccccc32)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000076/LIG000076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000076/LIG000076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000076/LIG000076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000076/LIG000076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000076/LIG000076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50631124 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records