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US11407721, Example 30

E3L026744
Internal ID: BDB026744
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026744/BDB026744.sdf
Basic Properties
Compound ID
E3L026744
Internal ID
BDB026744
Molecular formula
C29H28Cl2FNO4
Molecular weight
544.450000
Exact mass
543.137942
XLogP
6.9467
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 677.00000000 nM
2 activity record(s) imported
InChIKey
UVXJEGSLASNFDS-JVYGEBFASA-N
SMILES
CCC[C@H](C(=O)O)N1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2C)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM562784 (preferred) US11407721, Example 30 (source_name) BDBM562784 (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:BDBM562784 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562784 Open - 10.7270/Q20P1378
PubChem CID86282051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C(=O)O)N1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2C)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026744/BDB026744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026744/BDB026744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026744/BDB026744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026744/BDB026744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026744/BDB026744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562784 IC50 726 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562784 IC50 677 nM Moderate DOI: 10.7270/Q20P1378 1