< Back to small molecule database

BDBM236329

E3L011279
Internal ID: BDB011279
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011279/BDB011279.sdf
Basic Properties
Compound ID
E3L011279
Internal ID
BDB011279
Molecular formula
C33H33Cl2N3O3
Molecular weight
590.551000
Exact mass
589.189897
XLogP
7.7403
TPSA
54.7800
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.15200000 nM
1 activity record(s) imported
InChIKey
UWYJVUIKLPQQIR-UHFFFAOYSA-N
SMILES
COc1ccc(CC(=O)N(C)C)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236329 (preferred) 2-[3-[5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide (source_name) BDBM236329 (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:BDBM236329 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236329 Open - 10.7270/Q2DN43XR
PubChem CID90058449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(=O)N(C)C)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011279/BDB011279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011279/BDB011279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011279/BDB011279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011279/BDB011279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011279/BDB011279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236329 IC50 0.152 nM Very high DOI: 10.7270/Q2DN43XR 1