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11b

E3L065994
Internal ID: LIG000564
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000564/LIG000564.sdf
Basic Properties
Compound ID
E3L065994
Internal ID
LIG000564
Molecular formula
C13H12F3N3O3
Molecular weight
315.251000
Exact mass
315.083076
XLogP
0.8226
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 42000.00000000 nM
2 activity record(s) imported
InChIKey
HPKPRXOHNCNKLQ-UHFFFAOYSA-N
SMILES
Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(C(F)(F)F)c1
Aliases
11b (preferred) BDBM50630597 (source_id) MolGlueDB:797 (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:BDBM50630597 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB797 Open -
BindingDB BDBM50630597 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630597 BDBM50630597 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 Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(C(F)(F)F)c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000564/LIG000564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000564/LIG000564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000564/LIG000564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000564/LIG000564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000564/LIG000564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630597 IC50 87000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630597 Ki 42000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1