< Back to small molecule database

BDBM351922

E3L016469
Internal ID: BDB016469
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016469/BDB016469.sdf
Basic Properties
Compound ID
E3L016469
Internal ID
BDB016469
Molecular formula
C27H27N3S
Molecular weight
425.601000
Exact mass
425.192569
XLogP
7.2680
TPSA
37.8100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
VSEXWFQETXEBSQ-UHFFFAOYSA-N
SMILES
CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1
Aliases
BDBM351922 (preferred) 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM351922 (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:BDBM351922 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM351922 Open - 10.7270/Q2TF00H8
PubChem CID139208029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016469/BDB016469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016469/BDB016469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016469/BDB016469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016469/BDB016469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016469/BDB016469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351922 IC50 86 nM High DOI: 10.7270/Q2TF00H8 1