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BDBM43348

E3L002141
Internal ID: BDB002141
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002141/BDB002141.sdf
Basic Properties
Compound ID
E3L002141
Internal ID
BDB002141
Molecular formula
C14H14N4O3
Molecular weight
286.291000
Exact mass
286.106590
XLogP
2.1095
TPSA
93.0400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
AYNYOFBZPWQVCY-UHFFFAOYSA-N
SMILES
COCc1cc(=O)[nH]c(Nc2nc3ccc(C)cc3o2)n1
Aliases
BDBM43348 (preferred) 6-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1H-pyrimidin-4-one (source_name) BDBM43348 (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:BDBM43348 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43348 Open - 10.7270/Q21J984Z
PubChem CID135449568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1cc(=O)[nH]c(Nc2nc3ccc(C)cc3o2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002141/BDB002141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002141/BDB002141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002141/BDB002141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002141/BDB002141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002141/BDB002141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43348 EC50 560 nM Moderate DOI: 10.7270/Q21J984Z 1