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BDBM236345

E3L011295
Internal ID: BDB011295
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011295/BDB011295.sdf
Basic Properties
Compound ID
E3L011295
Internal ID
BDB011295
Molecular formula
C28H23Cl2N5O3
Molecular weight
548.430000
Exact mass
547.117795
XLogP
6.4715
TPSA
93.2700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.31600000 nM
1 activity record(s) imported
InChIKey
AKWZPUSKVCENQN-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C#N)C3=O)c(OC)n1
Aliases
BDBM236345 (preferred) 4-chloro-2-[6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-5-yl]benzonitrile (source_name) BDBM236345 (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:BDBM236345 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236345 Open - 10.7270/Q2DN43XR
PubChem CID90015689 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(c2cc(Cl)ccc2C#N)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011295/BDB011295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011295/BDB011295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011295/BDB011295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011295/BDB011295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011295/BDB011295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236345 IC50 0.316 nM Very high DOI: 10.7270/Q2DN43XR 1