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US11236047, Example 161

E3L023524
Internal ID: BDB023524
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023524/BDB023524.sdf
Basic Properties
Compound ID
E3L023524
Internal ID
BDB023524
Molecular formula
C28H25Cl2FN4O3
Molecular weight
555.437000
Exact mass
554.128774
XLogP
5.3287
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.20000000 nM
4 activity record(s) imported
InChIKey
LGLFXSZJTQXTAU-PLYLYKGUSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cn(C)c(C)n3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535372 (preferred) US11236047, Example 161 (source_name) BDBM535372 (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:BDBM535372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535372 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135283115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cn(C)c(C)n3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023524/BDB023524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023524/BDB023524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023524/BDB023524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023524/BDB023524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023524/BDB023524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535372 IC50 2.2 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535372 IC50 16 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535372 IC50 2.2 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535372 IC50 16 nM High DOI: 10.7270/Q2FJ2MZX 1