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BDBM236321

E3L011271
Internal ID: BDB011271
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011271/BDB011271.sdf
Basic Properties
Compound ID
E3L011271
Internal ID
BDB011271
Molecular formula
C27H29ClN2O3
Molecular weight
464.993000
Exact mass
464.186670
XLogP
6.1222
TPSA
43.7000
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.56600000 nM
1 activity record(s) imported
InChIKey
CHQPSERGPFMVBZ-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O
Aliases
BDBM236321 (preferred) 6-(4-Chloro-phenyl)-1-isopropyl-2-(2-methoxy-phenyl)-5-(tetrahydro-pyran-4-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236321 (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:BDBM236321 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236321 Open - 10.7270/Q2DN43XR
PubChem CID72205159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011271/BDB011271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011271/BDB011271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011271/BDB011271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011271/BDB011271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011271/BDB011271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236321 IC50 2.566 nM Very high DOI: 10.7270/Q2DN43XR 1