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BDBM351827

E3L016468
Internal ID: BDB016468
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016468/BDB016468.sdf
Basic Properties
Compound ID
E3L016468
Internal ID
BDB016468
Molecular formula
C28H30N4
Molecular weight
422.576000
Exact mass
422.247047
XLogP
6.6121
TPSA
41.0500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
IUFMEYGFNRLJAP-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ncc(N(C)C)c(NCc2ccc(-c3ccccc3)cc2)n1
Aliases
BDBM351827 (preferred) 5-N,5-N-dimethyl-4-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidine-4,5-diamine (source_name) BDBM351827 (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:BDBM351827 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM351827 Open - 10.7270/Q2TF00H8
PubChem CID139208025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ncc(N(C)C)c(NCc2ccc(-c3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016468/BDB016468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016468/BDB016468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016468/BDB016468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016468/BDB016468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016468/BDB016468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351827 IC50 150 nM Moderate DOI: 10.7270/Q2TF00H8 1