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BDBM112764

E3L004527
Internal ID: BDB004527
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004527/BDB004527.sdf
Basic Properties
Compound ID
E3L004527
Internal ID
BDB004527
Molecular formula
C28H31Cl2N3O5
Molecular weight
560.478000
Exact mass
559.164076
XLogP
4.6298
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VKRAWLZAPQTXKW-PFPZSTESSA-N
SMILES
CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(Cl)ccc1OC(C)(C)C(=O)O
Aliases
BDBM112764 (preferred) BDBM112764 (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:BDBM112764 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112764 Open - 10.7270/Q2W094KC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(Cl)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004527/BDB004527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004527/BDB004527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004527/BDB004527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004527/BDB004527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004527/BDB004527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112764 IC50 >10000 nM Low DOI: 10.7270/Q2W094KC 1