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BDBM214231

E3L009156
Internal ID: BDB009156
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009156/BDB009156.sdf
Basic Properties
Compound ID
E3L009156
Internal ID
BDB009156
Molecular formula
C26H27N3O3
Molecular weight
429.520000
Exact mass
429.205242
XLogP
4.0355
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
ONNBYPFKQOGQNI-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)c1ccccc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214231 (preferred) 4-oxo-N-(3-(2-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)ethyl)phenyl)-4-phenylbutanamide (source_name) BDBM214231 (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:BDBM214231 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214231 Open - 10.7270/Q2BZ64XD
PubChem CID69048230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)c1ccccc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009156/BDB009156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009156/BDB009156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009156/BDB009156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009156/BDB009156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009156/BDB009156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214231 Ki 204 nM Moderate DOI: 10.7270/Q2BZ64XD 1