< Back to small molecule database

BDBM236364

E3L011314
Internal ID: BDB011314
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011314/BDB011314.sdf
Basic Properties
Compound ID
E3L011314
Internal ID
BDB011314
Molecular formula
C28H27Cl2N5O4
Molecular weight
568.461000
Exact mass
567.144010
XLogP
5.4726
TPSA
91.4800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.20800000 nM
1 activity record(s) imported
InChIKey
VNOJIJITXHFGMF-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(C)(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM236364 (preferred) 5-(5-Chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-methyl-1-propan-2-ylpyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236364 (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:BDBM236364 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236364 Open - 10.7270/Q2DN43XR
PubChem CID90015510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)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/BDB011314/BDB011314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011314/BDB011314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011314/BDB011314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011314/BDB011314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011314/BDB011314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236364 IC50 0.208 nM Very high DOI: 10.7270/Q2DN43XR 1