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US11236047, Example 376

E3L023496
Internal ID: BDB023496
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023496/BDB023496.sdf
Basic Properties
Compound ID
E3L023496
Internal ID
BDB023496
Molecular formula
C29H29Cl2N3O4
Molecular weight
554.474000
Exact mass
553.153512
XLogP
4.7038
TPSA
93.9700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
YZQDUBHOKBMFJN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(O)c2ccc(Cl)cc2)CC1
Aliases
BDBM535337 (preferred) US11236047, Example 376 (source_name) BDBM535337 (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:BDBM535337 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535337 Open - 10.7270/Q2XD14WT
PubChem CID140963863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(O)c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023496/BDB023496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023496/BDB023496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023496/BDB023496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023496/BDB023496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023496/BDB023496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535337 IC50 4 nM Very high DOI: 10.7270/Q2XD14WT 1