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US11407721, Example 71

E3L026783
Internal ID: BDB026783
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026783/BDB026783.sdf
Basic Properties
Compound ID
E3L026783
Internal ID
BDB026783
Molecular formula
C29H24Cl2N2O4
Molecular weight
535.427000
Exact mass
534.111313
XLogP
5.9808
TPSA
90.6300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 544.00000000 nM
2 activity record(s) imported
InChIKey
MURGPOPKNPYXAX-LGTXBLIGSA-N
SMILES
N#Cc1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N([C@H](C(=O)O)C3CC3)C2=O)cc1
Aliases
BDBM562824 (preferred) US11407721, Example 71 (source_name) BDBM562824 (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:BDBM562824 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562824 Open - 10.7270/Q20P1378
PubChem CID118622823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N([C@H](C(=O)O)C3CC3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026783/BDB026783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026783/BDB026783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026783/BDB026783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026783/BDB026783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026783/BDB026783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562824 IC50 544 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562824 IC50 952 nM Moderate DOI: 10.7270/Q20P1378 1