< Back to small molecule database

BDBM236381

E3L011331
Internal ID: BDB011331
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011331/BDB011331.sdf
Basic Properties
Compound ID
E3L011331
Internal ID
BDB011331
Molecular formula
C26H22ClN7O3
Molecular weight
515.961000
Exact mass
515.147265
XLogP
4.0800
TPSA
142.9200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.25200000 nM
1 activity record(s) imported
InChIKey
DICXGXCOOQDAHS-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O
Aliases
BDBM236381 (preferred) 4-[2-(2-amino-4-methoxypyrimidin-5-yl)-5-(5-chloro-6-oxo-1H-pyridin-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236381 (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:BDBM236381 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236381 Open - 10.7270/Q2DN43XR
PubChem CID72205926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011331/BDB011331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011331/BDB011331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011331/BDB011331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011331/BDB011331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011331/BDB011331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236381 IC50 1.252 nM Very high DOI: 10.7270/Q2DN43XR 1