< Back to small molecule database

BDBM50586808

E3L061793
Internal ID: BDB061793
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061793/BDB061793.sdf
Basic Properties
Compound ID
E3L061793
Internal ID
BDB061793
Molecular formula
C24H25FN4O4
Molecular weight
452.486000
Exact mass
452.185984
XLogP
1.9601
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
OTEFEZRIUOWLMH-KRWDZBQOSA-N
SMILES
CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)=O
Aliases
BDBM50586808 (preferred) 1-[[3-[(3S)-4-acetyl-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50586808 (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:BDBM50586808 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586808 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID130292353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061793/BDB061793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061793/BDB061793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061793/BDB061793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061793/BDB061793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061793/BDB061793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586808 IC50 14 nM High DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1