< Back to small molecule database

BDBM50497320

E3L057820
Internal ID: BDB057820
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057820/BDB057820.sdf
Basic Properties
Compound ID
E3L057820
Internal ID
BDB057820
Molecular formula
C24H24N6
Molecular weight
396.498000
Exact mass
396.206245
XLogP
4.9123
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
MNNNIKGTZLITAR-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C2CCC2)nc1NCc1ccc(-n2ccnn2)cc1
Aliases
BDBM50497320 (preferred) 2-(2-cyclobutylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine (source_name) BDBM50497320 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50497320 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497320 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID118721618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C2CCC2)nc1NCc1ccc(-n2ccnn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057820/BDB057820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057820/BDB057820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057820/BDB057820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057820/BDB057820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057820/BDB057820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497320 IC50 180 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1