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4-(Aminomethyl)-1-(3,4-difluorophenyl)pyrrolidin-2-one

E3L064181
Internal ID: BDB064181
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064181/BDB064181.sdf
Basic Properties
Compound ID
E3L064181
Internal ID
BDB064181
Molecular formula
C11H12F2N2O
Molecular weight
226.226000
Exact mass
226.091769
XLogP
1.2764
TPSA
46.3300
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 220000.00000000 nM
1 activity record(s) imported
InChIKey
QGNPFXXHTXAAGL-UHFFFAOYSA-N
SMILES
NCC1CC(=O)N(c2ccc(F)c(F)c2)C1
Aliases
BDBM50629494 (preferred) 4-(Aminomethyl)-1-(3,4-difluorophenyl)pyrrolidin-2-one (source_name) BDBM50629494 (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:BDBM50629494 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629494 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID64209183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CC(=O)N(c2ccc(F)c(F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064181/BDB064181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064181/BDB064181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064181/BDB064181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064181/BDB064181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064181/BDB064181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629494 IC50 220000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1