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BDBM419721

E3L017601
Internal ID: BDB017601
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017601/BDB017601.sdf
Basic Properties
Compound ID
E3L017601
Internal ID
BDB017601
Molecular formula
C23H24FN5O3
Molecular weight
437.475000
Exact mass
437.186318
XLogP
3.2557
TPSA
94.5100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.95000000 nM
1 activity record(s) imported
InChIKey
FSMWUPKLEUOWTL-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)ccc2c2c1CCCN2
Aliases
BDBM419721 (preferred) 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419721 (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:BDBM419721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419721 Open - 10.7270/Q2736T8M
PubChem CID124134804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017601/BDB017601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017601/BDB017601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017601/BDB017601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017601/BDB017601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017601/BDB017601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419721 IC50 1.95 nM Very high DOI: 10.7270/Q2736T8M 1