< Back to small molecule database

BDBM236324

E3L011274
Internal ID: BDB011274
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011274/BDB011274.sdf
Basic Properties
Compound ID
E3L011274
Internal ID
BDB011274
Molecular formula
C28H28ClN3O3
Molecular weight
490.003000
Exact mass
489.181919
XLogP
5.9939
TPSA
67.4900
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.50900000 nM
1 activity record(s) imported
InChIKey
RDPVPQKEQQLYDA-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)cc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O
Aliases
BDBM236324 (preferred) 3-[6-(4-chlorophenyl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-4-methoxybenzonitrile (source_name) BDBM236324 (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:BDBM236324 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236324 Open - 10.7270/Q2DN43XR
PubChem CID90016303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)cc1-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/BDB011274/BDB011274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011274/BDB011274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011274/BDB011274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011274/BDB011274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011274/BDB011274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236324 IC50 1.509 nM Very high DOI: 10.7270/Q2DN43XR 1