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BDBM214216

E3L009142
Internal ID: BDB009142
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009142/BDB009142.sdf
Basic Properties
Compound ID
E3L009142
Internal ID
BDB009142
Molecular formula
C16H19N3O2
Molecular weight
285.347000
Exact mass
285.147727
XLogP
1.8303
TPSA
81.0000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 467.00000000 nM
1 activity record(s) imported
InChIKey
CTZFFDSDTMFIHR-UHFFFAOYSA-N
SMILES
COc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1N
Aliases
BDBM214216 (preferred) 4-[(3-amino-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214216 (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:BDBM214216 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214216 Open - 10.7270/Q2BZ64XD
PubChem CID69047835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009142/BDB009142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009142/BDB009142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009142/BDB009142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009142/BDB009142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009142/BDB009142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214216 Ki 467 nM Moderate DOI: 10.7270/Q2BZ64XD 1