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BDBM129949

E3L005452
Internal ID: BDB005452
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005452/BDB005452.sdf
Basic Properties
Compound ID
E3L005452
Internal ID
BDB005452
Molecular formula
C30H30Cl2N4O4
Molecular weight
581.500000
Exact mass
580.164411
XLogP
6.3127
TPSA
78.5900
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.56000000 nM
1 activity record(s) imported
InChIKey
IVNOWFPIAWUUAY-UHFFFAOYSA-N
SMILES
COCCn1cc(N2C(=O)c3nc(-c4ccccc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2C)cc(Cl)c1=O
Aliases
BDBM129949 (preferred) 5-[5-chloro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129949 (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:BDBM129949 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129949 Open - 10.7270/Q29P309G
PubChem CID86767001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cc(N2C(=O)c3nc(-c4ccccc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2C)cc(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005452/BDB005452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005452/BDB005452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005452/BDB005452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005452/BDB005452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005452/BDB005452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129949 IC50 0.56 nM Very high DOI: 10.7270/Q29P309G 1