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BDBM419840

E3L017720
Internal ID: BDB017720
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017720/BDB017720.sdf
Basic Properties
Compound ID
E3L017720
Internal ID
BDB017720
Molecular formula
C21H23FN6O
Molecular weight
394.454000
Exact mass
394.191738
XLogP
2.1375
TPSA
77.1500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 7.33000000 nM
1 activity record(s) imported
InChIKey
FADNVFGOLBDUSB-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4cnccn4)CC3)cc(F)c2c2c1CCCN2
Aliases
BDBM419840 (preferred) 10-fluoro-8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419840 (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:BDBM419840 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419840 Open - 10.7270/Q2736T8M
PubChem CID124134786 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)cc(F)c2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017720/BDB017720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017720/BDB017720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017720/BDB017720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017720/BDB017720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017720/BDB017720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419840 IC50 7.33 nM Very high DOI: 10.7270/Q2736T8M 1