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US11236047, Example 167

E3L023479
Internal ID: BDB023479
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023479/BDB023479.sdf
Basic Properties
Compound ID
E3L023479
Internal ID
BDB023479
Molecular formula
C27H26Cl2FN3O4
Molecular weight
546.426000
Exact mass
545.128440
XLogP
4.7500
TPSA
105.7500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
BQIHMGXSJXBAHX-KUNJGFBQSA-N
SMILES
C[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O
Aliases
BDBM535315 (preferred) US11236047, Example 167 (source_name) BDBM535315 (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:BDBM535315 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535315 Open - 10.7270/Q2XD14WT
PubChem CID135282097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023479/BDB023479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023479/BDB023479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023479/BDB023479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023479/BDB023479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023479/BDB023479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535315 IC50 11 nM High DOI: 10.7270/Q2XD14WT 1