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US20240409538, Example 31

E3L035177
Internal ID: BDB035177
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB035177/BDB035177.sdf
Basic Properties
Compound ID
E3L035177
Internal ID
BDB035177
Molecular formula
C26H21F5N8O
Molecular weight
556.499000
Exact mass
556.175848
XLogP
5.2385
TPSA
95.9100
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
WQMQLZUNOZOGQG-UHFFFAOYSA-N
SMILES
CCn1cc(C(F)(F)F)nc1-c1c(F)cc(Cc2nccn3nc(-c4c(OC)ncnc4C4CC4)nc23)cc1F
Aliases
BDBM707429 (preferred) US20240409538, Example 31 (source_name) BDBM707429 (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:BDBM707429 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707429 Open - 10.7270/Q2GF1018
PubChem CID171782525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(C(F)(F)F)nc1-c1c(F)cc(Cc2nccn3nc(-c4c(OC)ncnc4C4CC4)nc23)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035177/BDB035177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035177/BDB035177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035177/BDB035177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035177/BDB035177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035177/BDB035177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM707429 IC50 58 nM High DOI: 10.7270/Q2GF1018 1