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US20240409538, Example 27

E3L035173
Internal ID: BDB035173
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB035173/BDB035173.sdf
Basic Properties
Compound ID
E3L035173
Internal ID
BDB035173
Molecular formula
C24H20F3N7O2
Molecular weight
495.465000
Exact mass
495.163058
XLogP
4.2136
TPSA
92.2500
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
GORFRRGOHVPCJV-UHFFFAOYSA-N
SMILES
COc1ncnc(OC)c1-c1nc2c(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)cccn2n1
Aliases
BDBM707425 (preferred) US20240409538, Example 27 (source_name) BDBM707425 (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:BDBM707425 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707425 Open - 10.7270/Q2GF1018
PubChem CID171782533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(OC)c1-c1nc2c(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)cccn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035173/BDB035173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035173/BDB035173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035173/BDB035173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035173/BDB035173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035173/BDB035173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM707425 IC50 78 nM High DOI: 10.7270/Q2GF1018 1