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BDBM350357

E3L016438
Internal ID: BDB016438
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016438/BDB016438.sdf
Basic Properties
Compound ID
E3L016438
Internal ID
BDB016438
Molecular formula
C22H15F4N3
Molecular weight
397.375000
Exact mass
397.120210
XLogP
6.0668
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
XAFYPGUXUPKPMS-UHFFFAOYSA-N
SMILES
Fc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1
Aliases
BDBM350357 (preferred) N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350357 (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:BDBM350357 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350357 Open - 10.7270/Q2TF00H8
PubChem CID139208730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016438/BDB016438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016438/BDB016438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016438/BDB016438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016438/BDB016438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016438/BDB016438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350357 IC50 2400 nM Low DOI: 10.7270/Q2TF00H8 1