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BDBM112762

E3L004525
Internal ID: BDB004525
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004525/BDB004525.sdf
Basic Properties
Compound ID
E3L004525
Internal ID
BDB004525
Molecular formula
C25H24Cl2FN7O2
Molecular weight
544.418000
Exact mass
543.135257
XLogP
3.6104
TPSA
124.6900
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YDDSTBSWKZWEBC-PIBDYAPNSA-N
SMILES
O=C(NCc1nnn[nH]1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112762 (preferred) BDBM112762 (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:BDBM112762 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112762 Open - 10.7270/Q2W094KC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1nnn[nH]1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004525/BDB004525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004525/BDB004525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004525/BDB004525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004525/BDB004525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004525/BDB004525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112762 IC50 <100 nM High DOI: 10.7270/Q2W094KC 1