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BDBM213959

E3L008897
Internal ID: BDB008897
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008897/BDB008897.sdf
Basic Properties
Compound ID
E3L008897
Internal ID
BDB008897
Molecular formula
C22H29N3O
Molecular weight
351.494000
Exact mass
351.231063
XLogP
3.4714
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
HPPWDHPRAADRRR-UHFFFAOYSA-N
SMILES
CC1CCN(Cc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM213959 (preferred) 4-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213959 (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:BDBM213959 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213959 Open - 10.7270/Q2BZ64XD
PubChem CID69045485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(Cc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008897/BDB008897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008897/BDB008897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008897/BDB008897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008897/BDB008897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008897/BDB008897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213959 Ki 480 nM Moderate DOI: 10.7270/Q2BZ64XD 1