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BDBM50359037

E3L053876
Internal ID: BDB053876
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053876/BDB053876.sdf
Basic Properties
Compound ID
E3L053876
Internal ID
BDB053876
Molecular formula
C30H44O7
Molecular weight
516.675000
Exact mass
516.308704
XLogP
4.1315
TPSA
128.9700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 12730.00000000 nM
1 activity record(s) imported
InChIKey
DYOKDAQBNHPJFD-GKHSQXJLSA-N
SMILES
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O
Aliases
BDBM50359037 (preferred) BDBM50359037 (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:BDBM50359037 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359037 Open - 10.7270/Q2J67NHW PMID: 38581732
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053876/BDB053876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053876/BDB053876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053876/BDB053876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053876/BDB053876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053876/BDB053876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50359037 Kd 12730 nM Low DOI: 10.7270/Q2J67NHW
PMID: 38581732 		1