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BDBM50629493

E3L064180
Internal ID: BDB064180
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064180/BDB064180.sdf
Basic Properties
Compound ID
E3L064180
Internal ID
BDB064180
Molecular formula
C10H12N2S
Molecular weight
192.287000
Exact mass
192.072119
XLogP
2.4709
TPSA
49.8100
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 63000.00000000 nM
1 activity record(s) imported
InChIKey
GBQACFCEZPKMTA-UHFFFAOYSA-N
SMILES
N#Cc1c(N)sc2c1CCCCC2
Aliases
BDBM50629493 (preferred) 2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carbonitrile (source_name) BDBM50629493 (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:BDBM50629493 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629493 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID605976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)sc2c1CCCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064180/BDB064180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064180/BDB064180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064180/BDB064180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064180/BDB064180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064180/BDB064180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629493 IC50 63000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1