< Back to small molecule database

BDBM50628434

E3L064107
Internal ID: BDB064107
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064107/BDB064107.sdf
Basic Properties
Compound ID
E3L064107
Internal ID
BDB064107
Molecular formula
C28H24F3N7O3
Molecular weight
563.540000
Exact mass
563.189272
XLogP
3.4717
TPSA
121.9400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 8.20000000 nM
1 activity record(s) imported
InChIKey
JXWQUVRKJMBFJJ-UHFFFAOYSA-N
SMILES
CNCC(F)(F)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
Aliases
BDBM50628434 (preferred) 4-[[3-[3-[5-[1,1-difluoro-2-(methylamino)ethyl]furan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50628434 (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:BDBM50628434 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628434 Open - 10.1021/acs.jmedchem.3c00821 PMID: 37605459
PubChem CID172467357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(F)(F)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064107/BDB064107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064107/BDB064107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064107/BDB064107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064107/BDB064107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064107/BDB064107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628434 IC50 8.2 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1