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BDBM130131

E3L005589
Internal ID: BDB005589
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005589/BDB005589.sdf
Basic Properties
Compound ID
E3L005589
Internal ID
BDB005589
Molecular formula
C17H21N3O2
Molecular weight
299.374000
Exact mass
299.163377
XLogP
1.7184
TPSA
57.3600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
NXJDCLSFBPAVEY-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCOCC3)ccc2c2c1CCCN2
Aliases
BDBM130131 (preferred) 8-(Morpholinomethyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-5(6H)-one (source_name) BDBM130131 (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:BDBM130131 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130131 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCOCC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005589/BDB005589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005589/BDB005589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005589/BDB005589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005589/BDB005589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005589/BDB005589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130131 IC50 620 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1