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BDBM73133

E3L003456
Internal ID: BDB003456
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003456/BDB003456.sdf
Basic Properties
Compound ID
E3L003456
Internal ID
BDB003456
Molecular formula
C30H31F6N7O
Molecular weight
619.614000
Exact mass
619.249428
XLogP
7.5946
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
44 / 8
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
IVMCFHYCLWORCN-UHFFFAOYSA-N
SMILES
CC(C)n1cc(C(F)(F)F)nc1C12CCC(Cn3ncc4cnc(-c5c(OC(F)F)ncnc5C5CC5)c(F)c43)(CC1)CC2
Aliases
BDBM73133 (preferred) BDBM73133 (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:BDBM73133 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73133 Open - 10.7270/Q25B079J
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C(F)(F)F)nc1C12CCC(Cn3ncc4cnc(-c5c(OC(F)F)ncnc5C5CC5)c(F)c43)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003456/BDB003456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003456/BDB003456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003456/BDB003456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003456/BDB003456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003456/BDB003456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73133 IC50 <20 nM High DOI: 10.7270/Q25B079J 1