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BDBM50629489

E3L064176
Internal ID: BDB064176
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064176/BDB064176.sdf
Basic Properties
Compound ID
E3L064176
Internal ID
BDB064176
Molecular formula
C9H10N2S
Molecular weight
178.260000
Exact mass
178.056469
XLogP
2.0808
TPSA
49.8100
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 130000.00000000 nM
1 activity record(s) imported
InChIKey
ADHVMGAFAKSNOM-UHFFFAOYSA-N
SMILES
N#Cc1c(N)sc2c1CCCC2
Aliases
BDBM50629489 (preferred) 2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile (source_name) BDBM50629489 (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:BDBM50629489 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629489 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID78382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)sc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064176/BDB064176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064176/BDB064176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064176/BDB064176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064176/BDB064176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064176/BDB064176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629489 IC50 130000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1