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US11236047, Example 409

E3L023583
Internal ID: BDB023583
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023583/BDB023583.sdf
Basic Properties
Compound ID
E3L023583
Internal ID
BDB023583
Molecular formula
C30H27Cl2FN4O5
Molecular weight
613.473000
Exact mass
612.134254
XLogP
4.1538
TPSA
114.7600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
XFMUFTRUWONRPH-FUJFQHJFSA-N
SMILES
Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)c[n+]2[O-])[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535453 (preferred) US11236047, Example 409 (source_name) BDBM535453 (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:BDBM535453 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535453 Open - 10.7270/Q2XD14WT
PubChem CID137497969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)c[n+]2[O-])[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023583/BDB023583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023583/BDB023583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023583/BDB023583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023583/BDB023583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023583/BDB023583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535453 IC50 1.9 nM Very high DOI: 10.7270/Q2XD14WT 1