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BDBM50571296

E3L060902
Internal ID: BDB060902
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB060902/BDB060902.sdf
Basic Properties
Compound ID
E3L060902
Internal ID
BDB060902
Molecular formula
C26H30FN7O3S
Molecular weight
539.637000
Exact mass
539.211487
XLogP
2.3054
TPSA
102.8100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 16.00000000 nM
3 activity record(s) imported
InChIKey
PMHCSLRDQVEIIJ-UHFFFAOYSA-N
SMILES
CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
Aliases
BDBM50571296 (preferred) 7-(1-Cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one (source_name) BDBM50571296 (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:BDBM50571296 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571296 Open - 10.1016/j.bmcl.2021.128208 PMID: 34146702
PubChem CID164625313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060902/BDB060902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060902/BDB060902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060902/BDB060902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060902/BDB060902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060902/BDB060902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50571296 IC50 30 nM High DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50571296 IC50 16 nM High DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50571296 Kd 71 nM High DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1