< Back to small molecule database

BDBM50628443

E3L064116
Internal ID: BDB064116
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064116/BDB064116.sdf
Basic Properties
Compound ID
E3L064116
Internal ID
BDB064116
Molecular formula
C30H28FN7O3S
Molecular weight
585.665000
Exact mass
585.195837
XLogP
3.7093
TPSA
113.1500
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 0.02000000 nM
1 activity record(s) imported
InChIKey
HDFOYDQPLOOCKP-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCSCC3)o2)C1
Aliases
BDBM50628443 (preferred) 4-[[4-fluoro-3-[3-[5-(thiomorpholin-4-ylmethyl)furan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50628443 (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:BDBM50628443 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628443 Open - 10.1021/acs.jmedchem.3c00821 PMID: 37605459
PubChem CID172442849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCSCC3)o2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064116/BDB064116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064116/BDB064116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064116/BDB064116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064116/BDB064116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064116/BDB064116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628443 IC50 0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1