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BDBM50573843

E3L061111
Internal ID: BDB061111
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061111/BDB061111.sdf
Basic Properties
Compound ID
E3L061111
Internal ID
BDB061111
Molecular formula
C20H27N5O2S
Molecular weight
401.536000
Exact mass
401.188546
XLogP
2.5195
TPSA
71.3300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 14700.00000000 nM
1 activity record(s) imported
InChIKey
IKKXGWXGSUOKFD-UHFFFAOYSA-N
SMILES
CN(C)CCCn1ccc2cc(-c3cc(N(C)C)nc(S(C)(=O)=O)n3)ccc21
Aliases
BDBM50573843 (preferred) 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-N,N-dimethyl-2-methylsulfonylpyrimidin-4-amine (source_name) BDBM50573843 (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:BDBM50573843 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573843 Open - 10.1021/acs.jmedchem.1c00721 PMID: 34375106
PubChem CID164626145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCn1ccc2cc(-c3cc(N(C)C)nc(S(C)(=O)=O)n3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061111/BDB061111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061111/BDB061111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061111/BDB061111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061111/BDB061111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061111/BDB061111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573843 IC50 14700 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1