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BDBM236428

E3L011378
Internal ID: BDB011378
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011378/BDB011378.sdf
Basic Properties
Compound ID
E3L011378
Internal ID
BDB011378
Molecular formula
C26H27ClN6O3
Molecular weight
506.994000
Exact mass
506.183316
XLogP
4.9883
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2.39100000 nM
1 activity record(s) imported
InChIKey
ACKYWAVUACZTMI-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cn(C)nc2C)C3=O)c(OC)n1
Aliases
BDBM236428 (preferred) 6-(4-Chloro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-isopropyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236428 (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:BDBM236428 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236428 Open - 10.7270/Q2DN43XR
PubChem CID86703213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cn(C)nc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011378/BDB011378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011378/BDB011378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011378/BDB011378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011378/BDB011378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011378/BDB011378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236428 IC50 2.391 nM Very high DOI: 10.7270/Q2DN43XR 1