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BDBM27717

E3L001133
Internal ID: BDB001133
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001133/BDB001133.sdf
Basic Properties
Compound ID
E3L001133
Internal ID
BDB001133
Molecular formula
C23H24FN3O
Molecular weight
377.463000
Exact mass
377.190341
XLogP
4.1742
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
QJXHLKDIFGACHY-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(CCCCN2CC=C(c3ccc(F)cc3)CC2)c2ccccc12
Aliases
BDBM27717 (preferred) 4-{4-[4-(4-Fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]butyl}-1,2-dihydrophthalazin-1-one (source_name) BDBM27717 (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:BDBM27717 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27717 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID25218517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(CCCCN2CC=C(c3ccc(F)cc3)CC2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001133/BDB001133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001133/BDB001133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001133/BDB001133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001133/BDB001133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001133/BDB001133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27717 IC50 49 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1