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BDBM213916

E3L008855
Internal ID: BDB008855
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008855/BDB008855.sdf
Basic Properties
Compound ID
E3L008855
Internal ID
BDB008855
Molecular formula
C25H27N5O2
Molecular weight
429.524000
Exact mass
429.216475
XLogP
2.5969
TPSA
82.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
VTGAOVFIBGQVQP-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccn2)CC1
Aliases
BDBM213916 (preferred) 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213916 (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:BDBM213916 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213916 Open - 10.7270/Q2BZ64XD
PubChem CID25151298 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(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008855/BDB008855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008855/BDB008855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008855/BDB008855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008855/BDB008855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008855/BDB008855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213916 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records