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BDBM50300114

E3L051470
Internal ID: BDB051470
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051470/BDB051470.sdf
Basic Properties
Compound ID
E3L051470
Internal ID
BDB051470
Molecular formula
C27H32Cl2FN3O4
Molecular weight
552.474000
Exact mass
551.175390
XLogP
3.7423
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
FYHKPZFIVNTTHR-ZZWVMVCISA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50300114 (preferred) BDBM50300114 (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:BDBM50300114 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300114 Open - 10.1021/jm901400z PMID: 19928922
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[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/BDB051470/BDB051470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051470/BDB051470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051470/BDB051470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051470/BDB051470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051470/BDB051470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300114 IC50 16 nM High DOI: 10.1021/jm901400z
PMID: 19928922 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300114 Ki 0.6 nM Very high DOI: 10.1021/jm901400z
PMID: 19928922 		1