< Back to small molecule database

US11407721, Example 60

E3L026772
Internal ID: BDB026772
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026772/BDB026772.sdf
Basic Properties
Compound ID
E3L026772
Internal ID
BDB026772
Molecular formula
C26H20Cl2FN3O2
Molecular weight
496.369000
Exact mass
495.091660
XLogP
6.3127
TPSA
58.2200
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 12500.00000000 nM
1 activity record(s) imported
InChIKey
GAQCTUBQELXKFM-DSNGMDLFSA-N
SMILES
O=C1[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1c1cn[nH]c1
Aliases
BDBM562813 (preferred) US11407721, Example 60 (source_name) BDBM562813 (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:BDBM562813 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562813 Open - 10.7270/Q20P1378
PubChem CID118623002 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)N1c1cn[nH]c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026772/BDB026772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026772/BDB026772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026772/BDB026772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026772/BDB026772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026772/BDB026772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562813 IC50 12500 nM Low DOI: 10.7270/Q20P1378 1