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BDBM162075

E3L007246
Internal ID: BDB007246
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007246/BDB007246.sdf
Basic Properties
Compound ID
E3L007246
Internal ID
BDB007246
Molecular formula
C24H36N2O7
Molecular weight
464.559000
Exact mass
464.252251
XLogP
2.5033
TPSA
121.6400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IGHYLOLSQMGLKN-IBZCDZKWSA-N
SMILES
CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CO1
Aliases
BDBM162075 (preferred) BDBM162075 (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:BDBM162075 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162075 Open - 10.7270/Q21834N0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007246/BDB007246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007246/BDB007246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007246/BDB007246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007246/BDB007246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007246/BDB007246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162075 IC50 >10000 nM Low DOI: 10.7270/Q21834N0 2 source records