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BDBM214041

E3L008972
Internal ID: BDB008972
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008972/BDB008972.sdf
Basic Properties
Compound ID
E3L008972
Internal ID
BDB008972
Molecular formula
C18H20N4O2
Molecular weight
324.384000
Exact mass
324.158626
XLogP
1.7613
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
YOBZVWWJVJYEFW-UHFFFAOYSA-N
SMILES
O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1
Aliases
BDBM214041 (preferred) 4-[[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214041 (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:BDBM214041 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214041 Open - 10.7270/Q2BZ64XD
PubChem CID69045709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008972/BDB008972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008972/BDB008972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008972/BDB008972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008972/BDB008972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008972/BDB008972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214041 Ki 26 nM High DOI: 10.7270/Q2BZ64XD 1