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US11236047, Example 145

E3L023511
Internal ID: BDB023511
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023511/BDB023511.sdf
Basic Properties
Compound ID
E3L023511
Internal ID
BDB023511
Molecular formula
C25H23Cl2N3O4
Molecular weight
500.382000
Exact mass
499.106562
XLogP
3.8454
TPSA
91.7600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 81.00000000 nM
4 activity record(s) imported
InChIKey
WHDQNEDIIFHEHU-WUBHUQEYSA-N
SMILES
CNC(=O)C(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1
Aliases
BDBM535355 (preferred) US11236047, Example 145 (source_name) BDBM535355 (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:BDBM535355 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535355 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C(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/BDB023511/BDB023511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023511/BDB023511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023511/BDB023511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023511/BDB023511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023511/BDB023511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535355 IC50 210 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535355 IC50 81 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535355 IC50 210 nM Moderate DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535355 IC50 81 nM High DOI: 10.7270/Q2FJ2MZX 1