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BDBM162058

E3L007229
Internal ID: BDB007229
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007229/BDB007229.sdf
Basic Properties
Compound ID
E3L007229
Internal ID
BDB007229
Molecular formula
C28H44N2O7
Molecular weight
520.667000
Exact mass
520.314852
XLogP
3.9343
TPSA
107.6500
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NIVOIQBBOZRMAS-RWGRZISVSA-N
SMILES
CCCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
Aliases
BDBM162058 (preferred) BDBM162058 (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:BDBM162058 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162058 Open - 10.7270/Q21834N0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007229/BDB007229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007229/BDB007229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007229/BDB007229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007229/BDB007229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007229/BDB007229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162058 IC50 >10000 nM Low DOI: 10.7270/Q21834N0 2 source records