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BDBM236360

E3L011310
Internal ID: BDB011310
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011310/BDB011310.sdf
Basic Properties
Compound ID
E3L011310
Internal ID
BDB011310
Molecular formula
C28H25Cl2N3O2
Molecular weight
506.433000
Exact mass
505.132382
XLogP
7.5046
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.21600000 nM
1 activity record(s) imported
InChIKey
DYHDRBWGUXTIKZ-UHFFFAOYSA-N
SMILES
COc1cccnc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236360 (preferred) 5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-1-isopropyl-2-(3-methoxy-pyridin-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236360 (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:BDBM236360 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236360 Open - 10.7270/Q2DN43XR
PubChem CID72205350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccnc1-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/BDB011310/BDB011310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011310/BDB011310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011310/BDB011310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011310/BDB011310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011310/BDB011310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236360 IC50 0.216 nM Very high DOI: 10.7270/Q2DN43XR 1