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BDBM50631487

E3L064346
Internal ID: BDB064346
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB064346/BDB064346.sdf
Basic Properties
Compound ID
E3L064346
Internal ID
BDB064346
Molecular formula
C33H37Cl2N3O4
Molecular weight
610.582000
Exact mass
609.216112
XLogP
7.2949
TPSA
90.9000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 105.00000000 nM
2 activity record(s) imported
InChIKey
AJQDQXYTMUFRRF-NBJHOTSESA-N
SMILES
CCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H](c2cccc(Cl)c2)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1CC(C)(C)C
Aliases
BDBM50631487 (preferred) BDBM50631487 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631487 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631487 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631487 Open - 10.1021/acs.jmedchem.3c01815 PMID: 38062557
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H](c2cccc(Cl)c2)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064346/BDB064346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064346/BDB064346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064346/BDB064346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064346/BDB064346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064346/BDB064346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50631487 Ki 105 nM Moderate DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50631487 Ki 910 nM Moderate DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1