< Back to small molecule database

BDBM350359

E3L016439
Internal ID: BDB016439
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016439/BDB016439.sdf
Basic Properties
Compound ID
E3L016439
Internal ID
BDB016439
Molecular formula
C22H15ClF3N3
Molecular weight
413.830000
Exact mass
413.090660
XLogP
6.5811
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
HOOXGGNIWQLPCO-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(Cl)cc3)cccc2n1
Aliases
BDBM350359 (preferred) N-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350359 (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:BDBM350359 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350359 Open - 10.7270/Q2TF00H8
PubChem CID139208732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(Cl)cc3)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016439/BDB016439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016439/BDB016439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016439/BDB016439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016439/BDB016439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016439/BDB016439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350359 IC50 3000 nM Low DOI: 10.7270/Q2TF00H8 1