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BDBM129743

E3L005251
Internal ID: BDB005251
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005251/BDB005251.sdf
Basic Properties
Compound ID
E3L005251
Internal ID
BDB005251
Molecular formula
C30H29Cl2N3O3
Molecular weight
550.486000
Exact mass
549.158597
XLogP
7.3053
TPSA
67.5900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
HKLMUYUAAOFOGO-UHFFFAOYSA-N
SMILES
COc1cc(CO)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129743 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129743 (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:BDBM129743 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129743 Open - 10.7270/Q29P309G
PubChem CID86766863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CO)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005251/BDB005251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005251/BDB005251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005251/BDB005251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005251/BDB005251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005251/BDB005251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129743 IC50 0.13 nM Very high DOI: 10.7270/Q29P309G 1