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BDBM213970

E3L008908
Internal ID: BDB008908
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008908/BDB008908.sdf
Basic Properties
Compound ID
E3L008908
Internal ID
BDB008908
Molecular formula
C18H23N3O
Molecular weight
297.402000
Exact mass
297.184112
XLogP
2.3490
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
UROGHWHOBIJZCX-UHFFFAOYSA-N
SMILES
CCNCc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1
Aliases
BDBM213970 (preferred) 4-[[4-(ethylaminomethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213970 (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:BDBM213970 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213970 Open - 10.7270/Q2BZ64XD
PubChem CID69043376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008908/BDB008908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008908/BDB008908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008908/BDB008908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008908/BDB008908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008908/BDB008908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213970 Ki 700 nM Moderate DOI: 10.7270/Q2BZ64XD 1