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BDBM50131016

E3L046345
Internal ID: BDB046345
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046345/BDB046345.sdf
Basic Properties
Compound ID
E3L046345
Internal ID
BDB046345
Molecular formula
C24H31FN4O2
Molecular weight
426.536000
Exact mass
426.243104
XLogP
2.5022
TPSA
59.6500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
LLOZCXSFXPVSID-UHFFFAOYSA-N
SMILES
O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1
Aliases
BDBM50131016 (preferred) 8-Fluoro-2-[3-(4-pyrrolidin-1-yl-piperidin-1-yl)-propionyl]-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-6-one (source_name) BDBM50131016 (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:BDBM50131016 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131016 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID10159521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046345/BDB046345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046345/BDB046345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046345/BDB046345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046345/BDB046345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046345/BDB046345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131016 IC50 32 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1