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BDBM50436684

E3L056093
Internal ID: BDB056093
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056093/BDB056093.sdf
Basic Properties
Compound ID
E3L056093
Internal ID
BDB056093
Molecular formula
C27H32Cl2FN3O3
Molecular weight
536.475000
Exact mass
535.180475
XLogP
4.7699
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
JRYWEKQNCYQQAJ-NKUCUZEISA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50436684 (preferred) BDBM50436684 (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:BDBM50436684 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436684 Open - 10.1021/jm4005708 PMID: 23786219
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)(C)O)[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/BDB056093/BDB056093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056093/BDB056093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056093/BDB056093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056093/BDB056093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056093/BDB056093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436684 IC50 16 nM High DOI: 10.1021/jm4005708
PMID: 23786219 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436684 Ki 2.4 nM Very high DOI: 10.1021/jm4005708
PMID: 23786219 		1