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NE-007

E3L066386
Internal ID: LIG000956
MGDE3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000956/LIG000956.sdf
Basic Properties
Compound ID
E3L066386
Internal ID
LIG000956
Molecular formula
C13H9FN2O4
Molecular weight
276.223000
Exact mass
276.054635
XLogP
0.2269
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 493.00000000 nM
2 activity record(s) imported
InChIKey
MPQLCQKBYRSPNA-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
Aliases
NE-007 (preferred) 10 (synonym) C6 (synonym) 10 (source_name) C6 (source_name) BDBM511657 (source_id) e3_ligand:82 (source_id) MolGlueDB:1002 (source_id) MolGlueDB:1002 (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:BDBM511657 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511657 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:82 high
; deduplicated e3_ligand:82 into MolGlueDB:1002; exact_duplicate; Tanimoto 1.0
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1002 Open -
e3_ligand 82 Open -
BindingDB BDBM511657 Open - 10.7270/Q2G44TFM
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM511657 BDBM511657 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:82 - exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:1002; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000956/LIG000956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000956/LIG000956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000956/LIG000956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000956/LIG000956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000956/LIG000956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511657 IC50 493 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records