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BDBM213968

E3L008906
Internal ID: BDB008906
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008906/BDB008906.sdf
Basic Properties
Compound ID
E3L008906
Internal ID
BDB008906
Molecular formula
C27H31N3O
Molecular weight
413.565000
Exact mass
413.246713
XLogP
4.6191
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 516.00000000 nM
1 activity record(s) imported
InChIKey
UAWIRHDENRNJGF-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(CN3CCC(c4ccccc4)CC3)cc2)c2c1CCCC2
Aliases
BDBM213968 (preferred) 4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213968 (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:BDBM213968 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213968 Open - 10.7270/Q2BZ64XD
PubChem CID69043295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(CN3CCC(c4ccccc4)CC3)cc2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008906/BDB008906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008906/BDB008906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008906/BDB008906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008906/BDB008906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008906/BDB008906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213968 Ki 516 nM Moderate DOI: 10.7270/Q2BZ64XD 1