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US20240409538, Example 21

E3L035167
Internal ID: BDB035167
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB035167/BDB035167.sdf
Basic Properties
Compound ID
E3L035167
Internal ID
BDB035167
Molecular formula
C25H21F3N8O
Molecular weight
506.492000
Exact mass
506.179042
XLogP
4.4774
TPSA
95.9100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
FICIBGGHGXMISN-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1nc2ccnc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2n1
Aliases
BDBM707419 (preferred) US20240409538, Example 21 (source_name) BDBM707419 (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:BDBM707419 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707419 Open - 10.7270/Q2GF1018
PubChem CID171782521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1nc2ccnc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035167/BDB035167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035167/BDB035167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035167/BDB035167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035167/BDB035167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035167/BDB035167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM707419 IC50 16 nM High DOI: 10.7270/Q2GF1018 1