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BDBM50403527

E3L055202
Internal ID: BDB055202
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB055202/BDB055202.sdf
Basic Properties
Compound ID
E3L055202
Internal ID
BDB055202
Molecular formula
C36H36N6O7
Molecular weight
664.719000
Exact mass
664.264547
XLogP
4.1981
TPSA
187.4900
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
49 / 6
Activity summary
Kd unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
QSAOHHKDDGKZTL-AJQTZOPKSA-N
SMILES
CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccccc23)N1C(=O)N1CCNC(=O)C1
Aliases
BDBM50403527 (preferred) BDBM50403527 (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:BDBM50403527 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403527 Open - 10.7270/Q2DV1Q2X PMID: 34286973
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccccc23)N1C(=O)N1CCNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055202/BDB055202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055202/BDB055202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055202/BDB055202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055202/BDB055202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055202/BDB055202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403527 Kd 27 nM High DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1