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BDBM236367

E3L011317
Internal ID: BDB011317
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011317/BDB011317.sdf
Basic Properties
Compound ID
E3L011317
Internal ID
BDB011317
Molecular formula
C28H24Cl2N6O4
Molecular weight
579.444000
Exact mass
578.123609
XLogP
5.1702
TPSA
115.2700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.16700000 nM
1 activity record(s) imported
InChIKey
OWVWJRURQNSUGV-UHFFFAOYSA-N
SMILES
COc1ncc(-c2c(C#N)c3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM236367 (preferred) 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrole-3-carbonitrile (source_name) BDBM236367 (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:BDBM236367 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236367 Open - 10.7270/Q2DN43XR
PubChem CID72205542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2c(C#N)c3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)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/BDB011317/BDB011317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011317/BDB011317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011317/BDB011317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011317/BDB011317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011317/BDB011317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236367 IC50 0.167 nM Very high DOI: 10.7270/Q2DN43XR 1