< Back to small molecule database

US11236047, Example 236

E3L023493
Internal ID: BDB023493
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023493/BDB023493.sdf
Basic Properties
Compound ID
E3L023493
Internal ID
BDB023493
Molecular formula
C26H26Cl2N2O4
Molecular weight
501.410000
Exact mass
500.126963
XLogP
5.1359
TPSA
71.8900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
WQLWSRLBJFQPMN-FXDYGKIASA-N
SMILES
CCOCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1
Aliases
BDBM535333 (preferred) US11236047, Example 236 (source_name) BDBM535333 (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:BDBM535333 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535333 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023493/BDB023493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023493/BDB023493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023493/BDB023493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023493/BDB023493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023493/BDB023493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535333 IC50 41 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535333 IC50 41 nM High DOI: 10.7270/Q2XD14WT 1