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7-OH-EM12

E3L067371
Internal ID: LIG001941
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001941/LIG001941.sdf
Basic Properties
Compound ID
E3L067371
Internal ID
LIG001941
Molecular formula
C13H12N2O4
Molecular weight
260.249000
Exact mass
260.079707
XLogP
0.1532
TPSA
86.7100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 337.00000000 nM
1 activity record(s) imported
InChIKey
ZHINEOZMGPJDNM-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cccc(O)c3C2=O)C(=O)N1
Aliases
7-OH-EM12 (preferred) BDBM50614099 (source_id) MolGlueDB:768 (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:BDBM50614099 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB768 Open -
BindingDB BDBM50614099 Open - 10.7270/Q2V12923 PMID: 36970148
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50614099 BDBM50614099 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(N2Cc3cccc(O)c3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001941/LIG001941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001941/LIG001941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001941/LIG001941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001941/LIG001941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001941/LIG001941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50614099 IC50 337 nM Moderate DOI: 10.7270/Q2V12923
PMID: 36970148 		1