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US11407721, Example 61

E3L026773
Internal ID: BDB026773
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026773/BDB026773.sdf
Basic Properties
Compound ID
E3L026773
Internal ID
BDB026773
Molecular formula
C28H21Cl2FN2O2
Molecular weight
507.392000
Exact mass
506.096411
XLogP
6.9846
TPSA
42.4300
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 15800.00000000 nM
1 activity record(s) imported
InChIKey
VPGKHHKAWPXNLG-KWXIBIRDSA-N
SMILES
O=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1ccncc1
Aliases
BDBM562814 (preferred) US11407721, Example 61 (source_name) BDBM562814 (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:BDBM562814 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562814 Open - 10.7270/Q20P1378
PubChem CID90357020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026773/BDB026773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026773/BDB026773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026773/BDB026773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026773/BDB026773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026773/BDB026773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562814 IC50 15800 nM Low DOI: 10.7270/Q20P1378 1