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BDBM130145

E3L005602
Internal ID: BDB005602
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005602/BDB005602.sdf
Basic Properties
Compound ID
E3L005602
Internal ID
BDB005602
Molecular formula
C15H16N4O
Molecular weight
268.320000
Exact mass
268.132411
XLogP
1.4994
TPSA
80.7100
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1020.00000000 nM
1 activity record(s) imported
InChIKey
VGUXRTGWGOGYFO-UHFFFAOYSA-N
SMILES
N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3
Aliases
BDBM130145 (preferred) 2-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methylamino]acetonitrile (source_name) BDBM130145 (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:BDBM130145 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130145 Open - 10.7270/Q2SQ8Z3Z
PubChem CID86767070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005602/BDB005602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005602/BDB005602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005602/BDB005602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005602/BDB005602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005602/BDB005602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130145 IC50 1020 nM Low DOI: 10.7270/Q2SQ8Z3Z 1