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11a

E3L066497
Internal ID: LIG001067
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001067/LIG001067.sdf
Basic Properties
Compound ID
E3L066497
Internal ID
LIG001067
Molecular formula
C12H12ClN3O3
Molecular weight
281.699000
Exact mass
281.056719
XLogP
0.4572
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 28000.00000000 nM
2 activity record(s) imported
InChIKey
ODBDBMXVJIBLEY-UHFFFAOYSA-N
SMILES
Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(Cl)c1
Aliases
11a (preferred) BDBM50630596 (source_id) MolGlueDB:798 (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:BDBM50630596 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB798 Open -
BindingDB BDBM50630596 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630596 BDBM50630596 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(Cl)c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001067/LIG001067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001067/LIG001067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001067/LIG001067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001067/LIG001067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001067/LIG001067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630596 IC50 60000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630596 Ki 28000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1