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BDBM139689

E3L006107
Internal ID: BDB006107
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006107/BDB006107.sdf
Basic Properties
Compound ID
E3L006107
Internal ID
BDB006107
Molecular formula
C17H12N6O4
Molecular weight
364.321000
Exact mass
364.092003
XLogP
1.7168
TPSA
142.3800
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
OSWGQLWFDRBYKR-UHFFFAOYSA-N
SMILES
O=C(NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM139689 (preferred) 4-nitro-N-[(4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-11-yl)methyl]benzamide (source_name) BDBM139689 (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:BDBM139689 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139689 Open - 10.7270/Q21J98GF
PubChem CID135921445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006107/BDB006107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006107/BDB006107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006107/BDB006107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006107/BDB006107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006107/BDB006107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139689 IC50 10 nM Very high DOI: 10.7270/Q21J98GF 1