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BDBM42463

E3L002128
Internal ID: BDB002128
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002128/BDB002128.sdf
Basic Properties
Compound ID
E3L002128
Internal ID
BDB002128
Molecular formula
C32H36N2O5
Molecular weight
528.649000
Exact mass
528.262422
XLogP
3.8324
TPSA
111.7900
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 12020.00000000 nM
1 activity record(s) imported
InChIKey
OUMWCYMRLMEZJH-RRFIZBDMSA-N
SMILES
CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O
Aliases
BDBM42463 (preferred) BDBM42463 (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:BDBM42463 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42463 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002128/BDB002128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002128/BDB002128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002128/BDB002128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002128/BDB002128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002128/BDB002128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM42463 EC50 12020 nM Low DOI: 10.7270/Q21J984Z 1