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BDBM236250

E3L011201
Internal ID: BDB011201
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011201/BDB011201.sdf
Basic Properties
Compound ID
E3L011201
Internal ID
BDB011201
Molecular formula
C29H24Cl2F2N2O2
Molecular weight
541.425000
Exact mass
540.118290
XLogP
8.3878
TPSA
34.4700
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
KVFBYPXRLMBHFK-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM236250 (preferred) 5-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236250 (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:BDBM236250 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236250 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236250 Open - 10.7270/Q2DN43XR
PubChem CID72205727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1-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/BDB011201/BDB011201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011201/BDB011201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011201/BDB011201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011201/BDB011201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011201/BDB011201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236250 IC50 54238 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236250 IC50 6 nM Very high DOI: 10.7270/Q2DN43XR 1