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BDBM50007191

E3L043453
Internal ID: BDB043453
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043453/BDB043453.sdf
Basic Properties
Compound ID
E3L043453
Internal ID
BDB043453
Molecular formula
C26H22N8O8
Molecular weight
574.510000
Exact mass
574.156060
XLogP
2.9596
TPSA
203.2400
HBA / HBD
10 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
UMSGZRMQPSIHHW-BNIPGBBVSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
Aliases
BDBM50007191 (preferred) (Z)-(2,4-dinitrophenoxy)imino-oxido-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]azanium (source_name) BDBM50007191 (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:BDBM50007191 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50007191 Open - 10.1021/jm401550d PMID: 24521039
PubChem CID89519195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043453/BDB043453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043453/BDB043453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043453/BDB043453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043453/BDB043453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043453/BDB043453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50007191 IC50 123 nM Moderate DOI: 10.1021/jm401550d
PMID: 24521039 		1