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BDBM129825

E3L005331
Internal ID: BDB005331
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005331/BDB005331.sdf
Basic Properties
Compound ID
E3L005331
Internal ID
BDB005331
Molecular formula
C28H33ClN6O4
Molecular weight
553.063000
Exact mass
552.225181
XLogP
4.4416
TPSA
111.4700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5.61000000 nM
1 activity record(s) imported
InChIKey
DDIQYBKLJFOZCN-NRCGHCQOSA-N
SMILES
CNC(=O)[C@H]1CC[C@H](N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM129825 (preferred) BDBM129825 (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:BDBM129825 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129825 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H]1CC[C@H](N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005331/BDB005331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005331/BDB005331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005331/BDB005331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005331/BDB005331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005331/BDB005331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129825 IC50 5.61 nM Very high DOI: 10.7270/Q29P309G 1