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BDBM236484

E3L011434
Internal ID: BDB011434
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011434/BDB011434.sdf
Basic Properties
Compound ID
E3L011434
Internal ID
BDB011434
Molecular formula
C28H26ClN5O4
Molecular weight
532.000000
Exact mass
531.167332
XLogP
4.7075
TPSA
91.4800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
OLPKXDUPEZNXEA-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM236484 (preferred) 6-(4-chlorophenyl)-1-cyclopropyl-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236484 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236484 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236484 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236484 Open - 10.7270/Q2DN43XR
PubChem CID90058444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011434/BDB011434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011434/BDB011434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011434/BDB011434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011434/BDB011434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011434/BDB011434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236484 IC50 77606 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236484 IC50 33 nM High DOI: 10.7270/Q2DN43XR 1