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BDBM50628440

E3L064113
Internal ID: BDB064113
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064113/BDB064113.sdf
Basic Properties
Compound ID
E3L064113
Internal ID
BDB064113
Molecular formula
C30H28FN7O3
Molecular weight
553.598000
Exact mass
553.223766
XLogP
3.7563
TPSA
113.1500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
DVOQAKDWCWDVBE-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCCC3)o2)C1
Aliases
BDBM50628440 (preferred) 4-[[4-fluoro-3-[3-[5-(pyrrolidin-1-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) BDBM50628440 (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:BDBM50628440 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628440 Open - 10.1021/acs.jmedchem.3c00821 PMID: 37605459
PubChem CID172466575 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(CN3CCCC3)o2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064113/BDB064113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064113/BDB064113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064113/BDB064113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064113/BDB064113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064113/BDB064113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628440 IC50 1.3 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1