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BDBM236276

E3L011227
Internal ID: BDB011227
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011227/BDB011227.sdf
Basic Properties
Compound ID
E3L011227
Internal ID
BDB011227
Molecular formula
C28H24Cl2N2O2
Molecular weight
491.418000
Exact mass
490.121483
XLogP
7.8066
TPSA
45.4700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 0.30600000 nM
1 activity record(s) imported
InChIKey
CQNLQGGJXSRPQH-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1N1C(=O)c2cc(-c3ccccc3O)n(C(C)C)c2C1c1ccc(Cl)cc1
Aliases
BDBM236276 (preferred) 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(2-hydroxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236276 (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:BDBM236276 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236276 Open - 10.7270/Q2DN43XR
PubChem CID72203661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cl)cc1N1C(=O)c2cc(-c3ccccc3O)n(C(C)C)c2C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011227/BDB011227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011227/BDB011227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011227/BDB011227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011227/BDB011227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011227/BDB011227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236276 IC50 0.306 nM Very high DOI: 10.7270/Q2DN43XR 1