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8

E3L067255
Internal ID: LIG001825
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001825/LIG001825.sdf
Basic Properties
Compound ID
E3L067255
Internal ID
LIG001825
Molecular formula
C12H13N3O3
Molecular weight
247.254000
Exact mass
247.095691
XLogP
-0.1962
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 53000.00000000 nM
2 activity record(s) imported
InChIKey
XOLLDBOOXRTMRB-UHFFFAOYSA-N
SMILES
Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1
Aliases
8 (preferred) 8a (synonym) 8a (source_name) BDBM50630590 (source_id) MolGlueDB:813 (source_id) MolGlueDB:813 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50630590 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB813 Open -
BindingDB BDBM50630590 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630590 BDBM50630590 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 Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001825/LIG001825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001825/LIG001825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001825/LIG001825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001825/LIG001825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001825/LIG001825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630590 IC50 107000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630590 Ki 53000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1