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BDBM236455

E3L011405
Internal ID: BDB011405
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011405/BDB011405.sdf
Basic Properties
Compound ID
E3L011405
Internal ID
BDB011405
Molecular formula
C27H27ClFN5O3
Molecular weight
523.996000
Exact mass
523.178646
XLogP
5.0275
TPSA
74.2900
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.86100000 nM
1 activity record(s) imported
InChIKey
IRSAKFSRXXYXGB-UHFFFAOYSA-N
SMILES
COc1cn(C)c(=O)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O
Aliases
BDBM236455 (preferred) 6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236455 (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:BDBM236455 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236455 Open - 10.7270/Q2DN43XR
PubChem CID90015529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cn(C)c(=O)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011405/BDB011405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011405/BDB011405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011405/BDB011405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011405/BDB011405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011405/BDB011405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236455 IC50 0.861 nM Very high DOI: 10.7270/Q2DN43XR 1