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BDBM213922

E3L008861
Internal ID: BDB008861
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008861/BDB008861.sdf
Basic Properties
Compound ID
E3L008861
Internal ID
BDB008861
Molecular formula
C26H27FN4O2
Molecular weight
446.526000
Exact mass
446.211804
XLogP
3.3410
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
IKWOALHBRXRBEE-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccc2F)CC1
Aliases
BDBM213922 (preferred) 4-[[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213922 (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:BDBM213922 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213922 Open - 10.7270/Q2BZ64XD
PubChem CID59830102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008861/BDB008861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008861/BDB008861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008861/BDB008861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008861/BDB008861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008861/BDB008861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213922 Ki 4 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records