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BDBM50436050

E3L056083
Internal ID: BDB056083
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056083/BDB056083.sdf
Basic Properties
Compound ID
E3L056083
Internal ID
BDB056083
Molecular formula
C29H35Cl2FN4O3
Molecular weight
577.528000
Exact mass
576.207025
XLogP
4.3312
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
YTBYOWZWBDYLQF-BYHVZLFPSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50436050 (preferred) BDBM50436050 (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:BDBM50436050 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436050 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
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)NCCN2CCOCC2)[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/BDB056083/BDB056083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056083/BDB056083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056083/BDB056083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056083/BDB056083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056083/BDB056083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436050 Ki 3 nM Very high DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1