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MDM2-IN-1

E3L065916
Internal ID: LIG000486
E3-ligand related Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/LIG000486/LIG000486.sdf
Basic Properties
Compound ID
E3L065916
Internal ID
LIG000486
Molecular formula
C23H21Cl2FN2O3
Molecular weight
463.336000
Exact mass
462.091326
XLogP
4.8655
TPSA
78.4300
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
GQQZEPFAYBPYQU-GEQKSPFYSA-N
SMILES
O=C(O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
MDM2-IN-1 (preferred) BDBM112756 (source_id) e3_ligand:129 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM112756 medium
; target=E3 ubiquitin-protein ligase Mdm2
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 direct_binder e3_ligand Yes Yes medium e3_ligand:129 high
MDM2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 129 Open -
BindingDB BDBM112756 Open - 10.7270/Q2W094KC
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM112756 BDBM112756 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=C(O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000486/LIG000486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000486/LIG000486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000486/LIG000486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000486/LIG000486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000486/LIG000486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112756 IC50 <500 nM Uncertain DOI: 10.7270/Q2W094KC 1