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BDBM236292

E3L011243
Internal ID: BDB011243
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011243/BDB011243.sdf
Basic Properties
Compound ID
E3L011243
Internal ID
BDB011243
Molecular formula
C27H24Cl2N4O3
Molecular weight
523.420000
Exact mass
522.122546
XLogP
6.3472
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
ZULSNYQIJDALQK-UHFFFAOYSA-N
SMILES
CCn1c(-c2cnc(OC)nc2OC)cc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236292 (preferred) 5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-ethyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236292 (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:BDBM236292 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236292 Open - 10.7270/Q2DN43XR
PubChem CID72204205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(-c2cnc(OC)nc2OC)cc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011243/BDB011243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011243/BDB011243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011243/BDB011243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011243/BDB011243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011243/BDB011243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236292 IC50 88 nM High DOI: 10.7270/Q2DN43XR 1