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BDBM50617218

E3L063402
Internal ID: BDB063402
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063402/BDB063402.sdf
Basic Properties
Compound ID
E3L063402
Internal ID
BDB063402
Molecular formula
C62H71F3N14O10
Molecular weight
1229.332000
Exact mass
1228.542969
XLogP
1.5318
TPSA
342.7000
HBA / HBD
12 / 10
Rotatable bonds
10
Heavy atoms / rings
89 / 8
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
ZAPBZKBLKRCOOA-NOXCEVAXSA-N
SMILES
CC(C)[C@@H]1NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Aliases
BDBM50617218 (preferred) BDBM50617218 (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:BDBM50617218 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50617218 Open - 10.1021/acsmedchemlett.3c00117 PMID: 37312849
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)[C@@H]1NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063402/BDB063402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063402/BDB063402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063402/BDB063402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063402/BDB063402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063402/BDB063402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50617218 IC50 90 nM High DOI: 10.1021/acsmedchemlett.3c00117
PMID: 37312849 		1