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DC-BPi-03

E3L061104
Internal ID: BDB061104
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061104/BDB061104.sdf
Basic Properties
Compound ID
E3L061104
Internal ID
BDB061104
Molecular formula
C14H14N4O2S
Molecular weight
302.359000
Exact mass
302.083747
XLogP
2.0701
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 698.00000000 nM
2 activity record(s) imported
InChIKey
RTONKOFFKFVXAW-UHFFFAOYSA-N
SMILES
CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1
Aliases
BDBM50573836 (preferred) DC-BPi-03 (source_name) BDBM50573836 (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:BDBM50573836 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573836 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID155903113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061104/BDB061104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061104/BDB061104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061104/BDB061104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061104/BDB061104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061104/BDB061104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573836 IC50 698 nM Moderate DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573836 Kd 2810 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1