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BDBM50513209

E3L058579
Internal ID: BDB058579
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058579/BDB058579.sdf
Basic Properties
Compound ID
E3L058579
Internal ID
BDB058579
Molecular formula
C29H34Cl2FN3O3
Molecular weight
562.513000
Exact mass
561.196126
XLogP
5.3025
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.88000000 nM
1 activity record(s) imported
InChIKey
IDKAKZRYYDCJDU-UDGUHFHTSA-N
SMILES
CC(C)(C)C[C@H]1NC(C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50513209 (preferred) BDBM50513209 (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:BDBM50513209 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513209 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1NC(C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058579/BDB058579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058579/BDB058579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058579/BDB058579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058579/BDB058579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058579/BDB058579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513209 Ki 0.88 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1