< Back to small molecule database

BDBM351932

E3L016470
Internal ID: BDB016470
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016470/BDB016470.sdf
Basic Properties
Compound ID
E3L016470
Internal ID
BDB016470
Molecular formula
C27H27N3
Molecular weight
393.534000
Exact mass
393.220498
XLogP
6.8545
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
AJZRKPXCOQSJMY-UHFFFAOYSA-N
SMILES
Cc1cc(NCc2ccc(-c3ccccc3)cc2)nc(-c2ccccc2C(C)C)n1
Aliases
BDBM351932 (preferred) 6-methyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM351932 (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:BDBM351932 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM351932 Open - 10.7270/Q2TF00H8
PubChem CID139208033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NCc2ccc(-c3ccccc3)cc2)nc(-c2ccccc2C(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016470/BDB016470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016470/BDB016470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016470/BDB016470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016470/BDB016470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016470/BDB016470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351932 IC50 480 nM Moderate DOI: 10.7270/Q2TF00H8 1