< Back to small molecule database

BDBM50586779

E3L061764
Internal ID: BDB061764
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061764/BDB061764.sdf
Basic Properties
Compound ID
E3L061764
Internal ID
BDB061764
Molecular formula
C23H22F4N4O3
Molecular weight
478.446000
Exact mass
478.162803
XLogP
2.5858
TPSA
78.4100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
WJSBPAZKQYZPAE-CQSZACIVSA-N
SMILES
C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
Aliases
BDBM50586779 (preferred) 1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-[2,2,2-Tris(Fluoranyl)ethyl]piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione (source_name) BDBM50586779 (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:BDBM50586779 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586779 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID122391207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(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/BDB061764/BDB061764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061764/BDB061764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061764/BDB061764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061764/BDB061764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061764/BDB061764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586779 IC50 16 nM High DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1