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BDBM50629495

E3L064182
Internal ID: BDB064182
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064182/BDB064182.sdf
Basic Properties
Compound ID
E3L064182
Internal ID
BDB064182
Molecular formula
C10H11N3OS
Molecular weight
221.285000
Exact mass
221.062283
XLogP
1.1066
TPSA
70.1200
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 380000.00000000 nM
1 activity record(s) imported
InChIKey
ONWFDBVICXATKK-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(sc(N)c2C#N)C1
Aliases
BDBM50629495 (preferred) 6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile (source_name) BDBM50629495 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50629495 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629495 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID42281672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(sc(N)c2C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064182/BDB064182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064182/BDB064182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064182/BDB064182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064182/BDB064182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064182/BDB064182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629495 IC50 380000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1