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BDBM213900

E3L008840
Internal ID: BDB008840
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008840/BDB008840.sdf
Basic Properties
Compound ID
E3L008840
Internal ID
BDB008840
Molecular formula
C19H21N3O2
Molecular weight
323.396000
Exact mass
323.163377
XLogP
2.3663
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
NGUPYQTYOPNTLK-UHFFFAOYSA-N
SMILES
O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM213900 (preferred) 4-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213900 (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:BDBM213900 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213900 Open - 10.7270/Q2BZ64XD
PubChem CID59755745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008840/BDB008840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008840/BDB008840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008840/BDB008840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008840/BDB008840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008840/BDB008840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213900 Ki 39 nM High DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213900 Ki 40 nM High DOI: 10.7270/Q2BZ64XD 1