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BDBM213912

E3L008851
Internal ID: BDB008851
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008851/BDB008851.sdf
Basic Properties
Compound ID
E3L008851
Internal ID
BDB008851
Molecular formula
C22H26N4O3
Molecular weight
394.475000
Exact mass
394.200491
XLogP
1.5438
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
DXDDAOIDRUXXKF-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM213912 (preferred) 4-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213912 (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:BDBM213912 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213912 Open - 10.7270/Q2BZ64XD
PubChem CID59830125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008851/BDB008851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008851/BDB008851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008851/BDB008851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008851/BDB008851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008851/BDB008851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213912 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records