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BDBM130147

E3L005604
Internal ID: BDB005604
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005604/BDB005604.sdf
Basic Properties
Compound ID
E3L005604
Internal ID
BDB005604
Molecular formula
C17H17N3O
Molecular weight
279.343000
Exact mass
279.137162
XLogP
2.7360
TPSA
49.8200
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 1540.00000000 nM
1 activity record(s) imported
InChIKey
ZYWNWPNRSHBHFP-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(Cn3cccc3)ccc2c2c1CCCN2
Aliases
BDBM130147 (preferred) 8-(pyrrol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130147 (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:BDBM130147 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130147 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(Cn3cccc3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005604/BDB005604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005604/BDB005604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005604/BDB005604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005604/BDB005604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005604/BDB005604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130147 IC50 1540 nM Low DOI: 10.7270/Q2SQ8Z3Z 1