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BDBM50630269

E3L064239
Internal ID: BDB064239
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064239/BDB064239.sdf
Basic Properties
Compound ID
E3L064239
Internal ID
BDB064239
Molecular formula
C27H23FN4O4
Molecular weight
486.503000
Exact mass
486.170333
XLogP
2.3618
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
AGYRIAKSKBQPQX-UHFFFAOYSA-N
SMILES
O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1Cc1ccccc1
Aliases
BDBM50630269 (preferred) 1-[[3-(4-Benzyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50630269 (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:BDBM50630269 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630269 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172456889 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)CCN1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064239/BDB064239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064239/BDB064239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064239/BDB064239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064239/BDB064239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064239/BDB064239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630269 IC50 2.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1