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US11236047, Example 509

E3L023640
Internal ID: BDB023640
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023640/BDB023640.sdf
Basic Properties
Compound ID
E3L023640
Internal ID
BDB023640
Molecular formula
C30H29ClF2N4O5
Molecular weight
599.034000
Exact mass
598.179454
XLogP
4.1231
TPSA
128.8000
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.94000000 nM
1 activity record(s) imported
InChIKey
FRAVIXIBGFVNQU-LOYHVIPDSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1
Aliases
BDBM535782 (preferred) US11236047, Example 509 (source_name) BDBM535782 (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:BDBM535782 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535782 Open - 10.7270/Q2XD14WT
PubChem CID135282723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1(F)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023640/BDB023640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023640/BDB023640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023640/BDB023640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023640/BDB023640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023640/BDB023640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535782 IC50 0.94 nM Very high DOI: 10.7270/Q2XD14WT 1