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BDBM350371

E3L016450
Internal ID: BDB016450
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016450/BDB016450.sdf
Basic Properties
Compound ID
E3L016450
Internal ID
BDB016450
Molecular formula
C29H18ClF6N3
Molecular weight
557.925000
Exact mass
557.109345
XLogP
9.2669
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
LYPFXOGRMGPMCT-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccc1Cl
Aliases
BDBM350371 (preferred) N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350371 (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:BDBM350371 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350371 Open - 10.7270/Q2TF00H8
PubChem CID139208743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016450/BDB016450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016450/BDB016450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016450/BDB016450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016450/BDB016450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016450/BDB016450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350371 IC50 2200 nM Low DOI: 10.7270/Q2TF00H8 1