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BDBM213994

E3L008928
Internal ID: BDB008928
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008928/BDB008928.sdf
Basic Properties
Compound ID
E3L008928
Internal ID
BDB008928
Molecular formula
C20H24N4O2
Molecular weight
352.438000
Exact mass
352.189926
XLogP
1.2849
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
ORVHQBAEOUGXPU-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCNCC1
Aliases
BDBM213994 (preferred) 4-(3-(Piperazin-1-ylcarbonyl)benzyl)-5,6,7,8-tetrahydrophthalazin-1(2h)-one (source_name) BDBM213994 (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:BDBM213994 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213994 Open - 10.7270/Q2BZ64XD
PubChem CID25151297 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)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008928/BDB008928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008928/BDB008928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008928/BDB008928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008928/BDB008928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008928/BDB008928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213994 Ki 1 nM Very high DOI: 10.7270/Q2BZ64XD 1