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BDBM50131011

E3L046340
Internal ID: BDB046340
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046340/BDB046340.sdf
Basic Properties
Compound ID
E3L046340
Internal ID
BDB046340
Molecular formula
C20H24FN3O2
Molecular weight
357.429000
Exact mass
357.185255
XLogP
2.4279
TPSA
56.4100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
CTOQXIXQHAILCA-UHFFFAOYSA-N
SMILES
O=C(CCN1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1
Aliases
BDBM50131011 (preferred) 8-Fluoro-2-(3-Piperidin-1-Ylpropanoyl)-1,3,4,5-Tetrahydrobenzo[c][1,6]naphthyridin-6(2h)-One (source_name) BDBM50131011 (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:BDBM50131011 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131011 Open - 10.1016/s0960-894x(03)00465-7; 10.1021/jm100012m PMID: 12852955; 20364863
PubChem CID9924905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046340/BDB046340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046340/BDB046340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046340/BDB046340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046340/BDB046340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046340/BDB046340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131011 IC50 25 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131011 IC50 25 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1