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BDBM191988

E3L008007
Internal ID: BDB008007
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008007/BDB008007.sdf
Basic Properties
Compound ID
E3L008007
Internal ID
BDB008007
Molecular formula
C22H21FN4O4
Molecular weight
424.432000
Exact mass
424.154683
XLogP
2.5489
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
OSSWUUYFKZVUNS-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM191988 (preferred) 4-[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenoxy]-2H-phthalazin-1-one (source_name) BDBM191988 (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:BDBM191988 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191988 Open - 10.7270/Q22F7M7Z; 10.7270/Q2611292
PubChem CID89608310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008007/BDB008007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008007/BDB008007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008007/BDB008007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008007/BDB008007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008007/BDB008007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191988 IC50 30 nM High DOI: 10.7270/Q22F7M7Z 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191988 IC50 30 nM High DOI: 10.7270/Q2611292 1