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BDBM320270

E3L014189
Internal ID: BDB014189
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014189/BDB014189.sdf
Basic Properties
Compound ID
E3L014189
Internal ID
BDB014189
Molecular formula
C25H21FN8O2
Molecular weight
484.495000
Exact mass
484.177150
XLogP
2.2817
TPSA
123.7600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
OOAFWUIWCYIPSH-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ncc3[nH]cnc3n2)CC1
Aliases
BDBM320270 (preferred) 4-[[4-fluoro-3-[4-(7H-purin-2-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM320270 (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:BDBM320270 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320270 Open - 10.7270/Q26T0PRW
PubChem CID122632836 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)N1CCN(c2ncc3[nH]cnc3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014189/BDB014189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014189/BDB014189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014189/BDB014189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014189/BDB014189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014189/BDB014189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM320270 IC50 11 nM High DOI: 10.7270/Q26T0PRW 1