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US11236047, Example 400

E3L023607
Internal ID: BDB023607
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023607/BDB023607.sdf
Basic Properties
Compound ID
E3L023607
Internal ID
BDB023607
Molecular formula
C29H28Cl2FN3O6S
Molecular weight
636.529000
Exact mass
635.105990
XLogP
4.1793
TPSA
129.9200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
ONJSKBXTOJKOHB-BNGNXUGRSA-N
SMILES
O=C1c2cc(C(O)C3CCS(=O)(=O)CC3)cc(F)c2[C@](OCC2(O)CC2)(c2ccc(Cl)cc2)N1Cc1ncc(Cl)cn1
Aliases
BDBM535740 (preferred) US11236047, Example 400 (source_name) BDBM535740 (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:BDBM535740 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535740 Open - 10.7270/Q2XD14WT
PubChem CID137497957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(C(O)C3CCS(=O)(=O)CC3)cc(F)c2[C@](OCC2(O)CC2)(c2ccc(Cl)cc2)N1Cc1ncc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023607/BDB023607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023607/BDB023607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023607/BDB023607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023607/BDB023607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023607/BDB023607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535740 IC50 3.1 nM Very high DOI: 10.7270/Q2XD14WT 1