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US11236047, Example 174

E3L023566
Internal ID: BDB023566
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023566/BDB023566.sdf
Basic Properties
Compound ID
E3L023566
Internal ID
BDB023566
Molecular formula
C29H27Cl2FN2O4
Molecular weight
557.449000
Exact mass
556.133191
XLogP
5.8806
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 3.80000000 nM
2 activity record(s) imported
InChIKey
SJKVIISRJBQDPQ-PWUYWRBVSA-N
SMILES
C=C[C@@H](c1ccc(Cl)cn1)N1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(O)CC1)c1ccc(Cl)cc1
Aliases
BDBM535431 (preferred) US11236047, Example 174 (source_name) BDBM535431 (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:BDBM535431 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535431 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@@H](c1ccc(Cl)cn1)N1C(=O)c2cc(C(C)(C)O)cc(F)c2[C@]1(OCC1(O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023566/BDB023566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023566/BDB023566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023566/BDB023566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023566/BDB023566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023566/BDB023566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535431 IC50 3.8 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535431 IC50 3.8 nM Very high DOI: 10.7270/Q2XD14WT 1