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BDBM419703

E3L017583
Internal ID: BDB017583
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017583/BDB017583.sdf
Basic Properties
Compound ID
E3L017583
Internal ID
BDB017583
Molecular formula
C23H26FN5O2
Molecular weight
423.492000
Exact mass
423.207053
XLogP
2.2348
TPSA
84.4900
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KHMYSTLGXJKWNH-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4ccc(F)cn4)CC3)cc(CO)c2c2c1CCCN2
Aliases
BDBM419703 (preferred) 8-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419703 (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:BDBM419703 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419703 Open - 10.7270/Q2736T8M
PubChem CID134595862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCN(c4ccc(F)cn4)CC3)cc(CO)c2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017583/BDB017583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017583/BDB017583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017583/BDB017583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017583/BDB017583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017583/BDB017583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419703 IC50 12 nM High DOI: 10.7270/Q2736T8M 1