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BDBM350377

E3L016455
Internal ID: BDB016455
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016455/BDB016455.sdf
Basic Properties
Compound ID
E3L016455
Internal ID
BDB016455
Molecular formula
C28H25N3S
Molecular weight
435.596000
Exact mass
435.176919
XLogP
7.7608
TPSA
37.8100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
OHRMASGYMKXPKD-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc(NCc2ccc(-c3ccccc3)cc2)c2ccsc2n1
Aliases
BDBM350377 (preferred) N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (source_name) BDBM350377 (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:BDBM350377 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350377 Open - 10.7270/Q2TF00H8
PubChem CID139208748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc(NCc2ccc(-c3ccccc3)cc2)c2ccsc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016455/BDB016455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016455/BDB016455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016455/BDB016455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016455/BDB016455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016455/BDB016455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350377 IC50 120 nM Moderate DOI: 10.7270/Q2TF00H8 1