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BDBM165199

E3L007280
Internal ID: BDB007280
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007280/BDB007280.sdf
Basic Properties
Compound ID
E3L007280
Internal ID
BDB007280
Molecular formula
C17H15NO4
Molecular weight
297.310000
Exact mass
297.100108
XLogP
2.2353
TPSA
79.5300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
KDOUIRSARHGGIV-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c3ccccc3c(=O)n(CCCO)c2c1
Aliases
BDBM165199 (preferred) 5-(3-Hydroxypropyl)-6-oxophenanthridine-3-carboxylic acid (source_name) BDBM165199 (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:BDBM165199 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165199 Open - 10.7270/Q20G3HWF; 10.7270/Q21N857Q
PubChem CID57664143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c3ccccc3c(=O)n(CCCO)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007280/BDB007280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007280/BDB007280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007280/BDB007280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007280/BDB007280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007280/BDB007280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165199 IC50 60 nM High DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165199 IC50 60 nM High DOI: 10.7270/Q20G3HWF 1