< Back to small molecule database

BDBM236359

E3L011309
Internal ID: BDB011309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011309/BDB011309.sdf
Basic Properties
Compound ID
E3L011309
Internal ID
BDB011309
Molecular formula
C29H31ClN6O3
Molecular weight
547.059000
Exact mass
546.214617
XLogP
5.0109
TPSA
85.4900
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.39300000 nM
1 activity record(s) imported
InChIKey
DZVVZBDVIPZGIS-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)cc1C)C2=O
Aliases
BDBM236359 (preferred) 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236359 (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:BDBM236359 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236359 Open - 10.7270/Q2DN43XR
PubChem CID72205349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)cc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011309/BDB011309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011309/BDB011309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011309/BDB011309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011309/BDB011309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011309/BDB011309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236359 IC50 0.393 nM Very high DOI: 10.7270/Q2DN43XR 1