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BDBM50437215

E3L056142
Internal ID: BDB056142
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056142/BDB056142.sdf
Basic Properties
Compound ID
E3L056142
Internal ID
BDB056142
Molecular formula
C27H31Cl2F2N3O3
Molecular weight
554.465000
Exact mass
553.171054
XLogP
4.4529
TPSA
105.3800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
MSOWFEGZEMCNQZ-UIHIWPSYSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Aliases
BDBM50437215 (preferred) (3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide (source_name) BDBM50437215 (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:BDBM50437215 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437215 Open - 10.1021/jm400487c PMID: 23808545
PubChem CID59249286 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)NCC[C@H](O)CO)[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/BDB056142/BDB056142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056142/BDB056142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056142/BDB056142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056142/BDB056142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056142/BDB056142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50437215 IC50 74 nM High DOI: 10.1021/jm400487c
PMID: 23808545 		1