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BDBM50630241

E3L064211
Internal ID: BDB064211
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064211/BDB064211.sdf
Basic Properties
Compound ID
E3L064211
Internal ID
BDB064211
Molecular formula
C22H21FN4O4
Molecular weight
424.432000
Exact mass
424.154683
XLogP
1.1815
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
LGFTWORQFUMEPZ-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Aliases
BDBM50630241 (preferred) 1-[[3-(4-Ethyl-3-Oxidanylidene-Piperazin-1-Yl)carbonyl-4-Fluoranyl-Phenyl]methyl]quinazoline-2,4-Dione (source_name) BDBM50630241 (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:BDBM50630241 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630241 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID122707106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064211/BDB064211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064211/BDB064211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064211/BDB064211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064211/BDB064211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064211/BDB064211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630241 IC50 7.6 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1