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BDBM350383

E3L016461
Internal ID: BDB016461
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016461/BDB016461.sdf
Basic Properties
Compound ID
E3L016461
Internal ID
BDB016461
Molecular formula
C28H27N3O
Molecular weight
421.544000
Exact mass
421.215412
XLogP
5.7066
TPSA
45.9800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
UMSWHQPCXIHXOM-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1C1=NC2C=COC2C(NCc2ccc(-c3ccccc3)cc2)=N1
Aliases
BDBM350383 (preferred) N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-4a,7a-dihydro-3H-furo[3,2-d]pyrimidin-4-imine (source_name) BDBM350383 (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:BDBM350383 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350383 Open - 10.7270/Q2TF00H8
PubChem CID139208754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1C1=NC2C=COC2C(NCc2ccc(-c3ccccc3)cc2)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016461/BDB016461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016461/BDB016461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016461/BDB016461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016461/BDB016461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016461/BDB016461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350383 IC50 140 nM Moderate DOI: 10.7270/Q2TF00H8 1