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BDBM50630242

E3L064212
Internal ID: BDB064212
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064212/BDB064212.sdf
Basic Properties
Compound ID
E3L064212
Internal ID
BDB064212
Molecular formula
C22H18F4N4O4
Molecular weight
478.402000
Exact mass
478.126418
XLogP
1.7239
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
VXXHFHBGNMSWMO-UHFFFAOYSA-N
SMILES
O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
Aliases
BDBM50630242 (preferred) 1-[[4-Fluoro-3-[3-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50630242 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50630242 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630242 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172458938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064212/BDB064212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064212/BDB064212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064212/BDB064212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064212/BDB064212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064212/BDB064212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630242 IC50 3.8 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1