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BDBM50571290

E3L060900
Internal ID: BDB060900
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060900/BDB060900.sdf
Basic Properties
Compound ID
E3L060900
Internal ID
BDB060900
Molecular formula
C26H19ClFN5O2
Molecular weight
487.922000
Exact mass
487.121131
XLogP
4.3121
TPSA
83.8800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
ABSXLCJJXPXNDB-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1
Aliases
BDBM50571290 (preferred) 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50571290 (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:BDBM50571290 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571290 Open - 10.1016/j.bmcl.2021.128169 PMID: 34091044
PubChem CID164623411 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(nc3ccc(Cl)cc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060900/BDB060900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060900/BDB060900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060900/BDB060900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060900/BDB060900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060900/BDB060900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50571290 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2021.128169
PMID: 34091044 		1