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BDBM236248

E3L011199
Internal ID: BDB011199
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011199/BDB011199.sdf
Basic Properties
Compound ID
E3L011199
Internal ID
BDB011199
Molecular formula
C29H25Cl2FN2O2
Molecular weight
523.435000
Exact mass
522.127712
XLogP
8.2487
TPSA
34.4700
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 9.50000000 nM
2 activity record(s) imported
InChIKey
HPUAUMBBZXSYGE-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM236248 (preferred) 5-(3-Chloro-2-fluoro-phenyl)-6-(4-chloro-2-methyl-phenyl)-1-isopropyl-2-(2-methoxy-phenyl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236248 (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:BDBM236248 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236248 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236248 Open - 10.7270/Q2DN43XR
PubChem CID72205725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011199/BDB011199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011199/BDB011199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011199/BDB011199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011199/BDB011199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011199/BDB011199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236248 IC50 9.5 nM Very high DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236248 IC50 27835 nM Low DOI: 10.7270/Q2DN43XR 1