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BDBM419754

E3L017634
Internal ID: BDB017634
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017634/BDB017634.sdf
Basic Properties
Compound ID
E3L017634
Internal ID
BDB017634
Molecular formula
C21H24N6O
Molecular weight
376.464000
Exact mass
376.201159
XLogP
1.9984
TPSA
77.1500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 4.92000000 nM
1 activity record(s) imported
InChIKey
ICWAHMDHBIKSJI-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4cnccn4)CC3)ccc2c2c1CCCN2
Aliases
BDBM419754 (preferred) 8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419754 (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:BDBM419754 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419754 Open - 10.7270/Q2736T8M
PubChem CID124134769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCN(c4cnccn4)CC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017634/BDB017634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017634/BDB017634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017634/BDB017634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017634/BDB017634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017634/BDB017634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419754 IC50 4.92 nM Very high DOI: 10.7270/Q2736T8M 1