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6-(methoxymethyl)-2-phenyl-N-propyl-4-pyrimidinamine

E3L002253
Internal ID: BDB002253
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002253/BDB002253.sdf
Basic Properties
Compound ID
E3L002253
Internal ID
BDB002253
Molecular formula
C15H19N3O
Molecular weight
257.337000
Exact mass
257.152812
XLogP
3.1119
TPSA
47.0400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 15332100.00000000 nM
1 activity record(s) imported
InChIKey
XCZWBMGZDSGDRI-UHFFFAOYSA-N
SMILES
CCCNc1cc(COC)nc(-c2ccccc2)n1
Aliases
BDBM43460 (preferred) 6-(methoxymethyl)-2-phenyl-N-propyl-4-pyrimidinamine (source_name) BDBM43460 (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:BDBM43460 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43460 Open - 10.7270/Q21J984Z
PubChem CID4314667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1cc(COC)nc(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002253/BDB002253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002253/BDB002253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002253/BDB002253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002253/BDB002253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002253/BDB002253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43460 EC50 15332100 nM Low DOI: 10.7270/Q21J984Z 1