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BDBM236322

E3L011272
Internal ID: BDB011272
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011272/BDB011272.sdf
Basic Properties
Compound ID
E3L011272
Internal ID
BDB011272
Molecular formula
C29H32ClN3O4
Molecular weight
522.045000
Exact mass
521.208134
XLogP
5.4818
TPSA
72.8000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.08700000 nM
1 activity record(s) imported
InChIKey
HQBBVDYAGQBRER-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c1
Aliases
BDBM236322 (preferred) 3-[6-(4-chlorophenyl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-4-methoxy-N-methylbenzamide (source_name) BDBM236322 (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:BDBM236322 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236322 Open - 10.7270/Q2DN43XR
PubChem CID72205160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011272/BDB011272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011272/BDB011272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011272/BDB011272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011272/BDB011272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011272/BDB011272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236322 IC50 1.087 nM Very high DOI: 10.7270/Q2DN43XR 1