< Back to small molecule database

BDBM73136

E3L003459
Internal ID: BDB003459
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003459/BDB003459.sdf
Basic Properties
Compound ID
E3L003459
Internal ID
BDB003459
Molecular formula
C30H23F6N7O
Molecular weight
611.550000
Exact mass
611.186828
XLogP
6.7731
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
44 / 8
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
WUEIOGTVNGDYIM-UHFFFAOYSA-N
SMILES
Fc1c(-c2c(OC(F)F)ncnc2C2CC2)ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c5n4CC4(CC4)C5)cc3)c12
Aliases
BDBM73136 (preferred) BDBM73136 (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:BDBM73136 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73136 Open - 10.7270/Q25B079J
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1c(-c2c(OC(F)F)ncnc2C2CC2)ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c5n4CC4(CC4)C5)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003459/BDB003459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003459/BDB003459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003459/BDB003459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003459/BDB003459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003459/BDB003459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73136 IC50 <20 nM High DOI: 10.7270/Q25B079J 1