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BDBM236251

E3L011202
Internal ID: BDB011202
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011202/BDB011202.sdf
Basic Properties
Compound ID
E3L011202
Internal ID
BDB011202
Molecular formula
C30H27Cl2FN2O3
Molecular weight
553.461000
Exact mass
552.138276
XLogP
7.7410
TPSA
54.7000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.28600000 nM
1 activity record(s) imported
InChIKey
XFXHIRDFHWUYQO-UHFFFAOYSA-N
SMILES
COc1ccc(CO)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM236251 (preferred) 5-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236251 (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:BDBM236251 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236251 Open - 10.7270/Q2DN43XR
PubChem CID72205921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CO)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/BDB011202/BDB011202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011202/BDB011202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011202/BDB011202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011202/BDB011202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011202/BDB011202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236251 IC50 0.286 nM Very high DOI: 10.7270/Q2DN43XR 1