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US11236047, Example 144

E3L023544
Internal ID: BDB023544
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023544/BDB023544.sdf
Basic Properties
Compound ID
E3L023544
Internal ID
BDB023544
Molecular formula
C30H29Cl2FN2O6
Molecular weight
603.474000
Exact mass
602.138670
XLogP
5.5100
TPSA
109.1900
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
GOUTYWNJSCUIGZ-SSEXGKCCSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(COCC(=O)O)CC1)c1ccc(Cl)cc1
Aliases
BDBM535400 (preferred) US11236047, Example 144 (source_name) BDBM535400 (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:BDBM535400 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535400 Open - 10.7270/Q2XD14WT
PubChem CID135282264 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(Cc1ccc(Cl)cn1)[C@@]2(OCC1(COCC(=O)O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023544/BDB023544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023544/BDB023544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023544/BDB023544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023544/BDB023544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023544/BDB023544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535400 IC50 2.1 nM Very high DOI: 10.7270/Q2XD14WT 1