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BDBM236485

E3L011435
Internal ID: BDB011435
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011435/BDB011435.sdf
Basic Properties
Compound ID
E3L011435
Internal ID
BDB011435
Molecular formula
C27H24ClN5O3
Molecular weight
501.974000
Exact mass
501.156767
XLogP
4.6989
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 3917.00000000 nM
2 activity record(s) imported
InChIKey
XCDMZCXVXUNWIF-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)cn1
Aliases
BDBM236485 (preferred) 6-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-methoxypyrimidin-5-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236485 (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:BDBM236485 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236485 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236485 Open - 10.7270/Q2DN43XR
PubChem CID90058343 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)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011435/BDB011435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011435/BDB011435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011435/BDB011435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011435/BDB011435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011435/BDB011435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236485 IC50 3917 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236485 IC50 >100000 nM Low DOI: 10.7270/Q2DN43XR 1