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US11407721, Example 28

E3L026742
Internal ID: BDB026742
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026742/BDB026742.sdf
Basic Properties
Compound ID
E3L026742
Internal ID
BDB026742
Molecular formula
C32H31Cl2FN2O5
Molecular weight
613.513000
Exact mass
612.159406
XLogP
6.0967
TPSA
87.1500
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 524.00000000 nM
1 activity record(s) imported
InChIKey
CAAWFBFPQTYVGS-AIQXTLEGSA-N
SMILES
CCC[C@H](C(=O)N1CC(C(=O)O)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562782 (preferred) US11407721, Example 28 (source_name) BDBM562782 (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:BDBM562782 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562782 Open - 10.7270/Q20P1378
PubChem CID86281911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C(=O)N1CC(C(=O)O)C1)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026742/BDB026742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026742/BDB026742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026742/BDB026742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026742/BDB026742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026742/BDB026742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562782 IC50 524 nM Moderate DOI: 10.7270/Q20P1378 1