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US11236047, Example 522

E3L023648
Internal ID: BDB023648
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023648/BDB023648.sdf
Basic Properties
Compound ID
E3L023648
Internal ID
BDB023648
Molecular formula
C32H36Cl2FN5O4
Molecular weight
644.575000
Exact mass
643.212838
XLogP
4.4301
TPSA
91.2600
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
UWEXKSFZEKXFGI-LOKXLOOWSA-N
SMILES
CCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
Aliases
BDBM535792 (preferred) US11236047, Example 522 (source_name) BDBM535792 (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:BDBM535792 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535792 Open - 10.7270/Q2XD14WT
PubChem CID135282597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023648/BDB023648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023648/BDB023648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023648/BDB023648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023648/BDB023648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023648/BDB023648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535792 IC50 0.7 nM Very high DOI: 10.7270/Q2XD14WT 1