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BDBM129725

E3L005233
Internal ID: BDB005233
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005233/BDB005233.sdf
Basic Properties
Compound ID
E3L005233
Internal ID
BDB005233
Molecular formula
C30H26Cl2N4O2
Molecular weight
545.470000
Exact mass
544.143281
XLogP
7.6847
TPSA
71.1500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.14000000 nM
2 activity record(s) imported
InChIKey
SZRNMXGSJANVSJ-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129725 (preferred) 3-[5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-2-methyl-phenyl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-benzonitrile (source_name) BDBM129725 (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:BDBM129725 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129725 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129725 Open - 10.7270/Q29P309G
PubChem CID86766854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)cc1-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/BDB005233/BDB005233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005233/BDB005233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005233/BDB005233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005233/BDB005233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005233/BDB005233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129725 IC50 0.14 nM Very high DOI: 10.7270/Q29P309G 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129725 IC50 175 nM Moderate DOI: 10.7270/Q29P309G 1