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US11639355, Example 8-I

E3L029733
Internal ID: BDB029733
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB029733/BDB029733.sdf
Basic Properties
Compound ID
E3L029733
Internal ID
BDB029733
Molecular formula
C25H22ClN5O5S
Molecular weight
540.001000
Exact mass
539.103017
XLogP
5.1316
TPSA
100.8300
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 0.79000000 nM
1 activity record(s) imported
InChIKey
WMJFWZADPVSDPM-FQEVSTJZSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2ccc4c(c2)OCO4)C3=O)c(OC)n1
Aliases
BDBM601685 (preferred) US11639355, Example 8-I (source_name) BDBM601685 (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:BDBM601685 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM601685 Open - 10.7270/Q21J9FQN
PubChem CID139500181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2ccc4c(c2)OCO4)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029733/BDB029733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029733/BDB029733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029733/BDB029733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029733/BDB029733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029733/BDB029733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM601685 IC50 0.79 nM Very high DOI: 10.7270/Q21J9FQN 1