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BDBM50437212

E3L056139
Internal ID: BDB056139
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056139/BDB056139.sdf
Basic Properties
Compound ID
E3L056139
Internal ID
BDB056139
Molecular formula
C30H27Cl2F2N3O3
Molecular weight
586.466000
Exact mass
585.139754
XLogP
6.9303
TPSA
102.2200
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
MEPKPTIQIKKNNL-FQFMIMTMSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Aliases
BDBM50437212 (preferred) 4-{[(2R,3S,4R,5S)-3-(3-Chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-benzoic acid (source_name) BDBM50437212 (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:BDBM50437212 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437212 Open - 10.1021/jm400487c PMID: 23808545
PubChem CID45139217 Open -
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)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056139/BDB056139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056139/BDB056139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056139/BDB056139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056139/BDB056139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056139/BDB056139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50437212 IC50 22 nM High DOI: 10.1021/jm400487c
PMID: 23808545 		1