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BDBM214255

E3L009179
Internal ID: BDB009179
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009179/BDB009179.sdf
Basic Properties
Compound ID
E3L009179
Internal ID
BDB009179
Molecular formula
C26H26N4O2
Molecular weight
426.520000
Exact mass
426.205576
XLogP
3.6933
TPSA
90.6400
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
ZJAXHCQOSLLXSB-UHFFFAOYSA-N
SMILES
O=C(NCCc1c[nH]c2ccccc12)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214255 (preferred) N-[2-(1H-indol-3-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214255 (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:BDBM214255 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214255 Open - 10.7270/Q2BZ64XD
PubChem CID69090033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1c[nH]c2ccccc12)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009179/BDB009179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009179/BDB009179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009179/BDB009179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009179/BDB009179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009179/BDB009179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214255 Ki 28 nM High DOI: 10.7270/Q2BZ64XD 1