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US20230338337, Example 45

E3L031400
Internal ID: BDB031400
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031400/BDB031400.sdf
Basic Properties
Compound ID
E3L031400
Internal ID
BDB031400
Molecular formula
C29H29Cl2NO5
Molecular weight
542.459000
Exact mass
541.142278
XLogP
5.4152
TPSA
79.2300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
JLJRDOGQKDSPHW-QOSCSMRQSA-N
SMILES
C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)(C)O)ccc2[C@]1(O[C@H]1COC[C@H]1O)c1ccc(Cl)cc1
Aliases
BDBM628570 (preferred) US20230338337, Example 45 (source_name) BDBM628570 (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:BDBM628570 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628570 Open - 10.7270/Q2FJ2MZX
PubChem CID135281439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(C)(C)O)ccc2[C@]1(O[C@H]1COC[C@H]1O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031400/BDB031400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031400/BDB031400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031400/BDB031400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031400/BDB031400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031400/BDB031400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628570 IC50 230 nM Moderate DOI: 10.7270/Q2FJ2MZX 1