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BDBM129724

E3L005232
Internal ID: BDB005232
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005232/BDB005232.sdf
Basic Properties
Compound ID
E3L005232
Internal ID
BDB005232
Molecular formula
C29H24Cl2F3N3O2
Molecular weight
574.430000
Exact mass
573.119767
XLogP
8.7030
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.65000000 nM
2 activity record(s) imported
InChIKey
GPCXWRUJXSUBPF-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nc(-c3ccccc3OC(F)(F)F)n2C(C)C)C(=O)N1c1cc(Cl)ccc1C
Aliases
BDBM129724 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129724 (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:BDBM129724 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129724 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129724 Open - 10.7270/Q29P309G
PubChem CID86766853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nc(-c3ccccc3OC(F)(F)F)n2C(C)C)C(=O)N1c1cc(Cl)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005232/BDB005232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005232/BDB005232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005232/BDB005232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005232/BDB005232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005232/BDB005232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129724 IC50 0.65 nM Very high DOI: 10.7270/Q29P309G 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129724 IC50 703 nM Moderate DOI: 10.7270/Q29P309G 1