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BDBM27716

E3L001132
Internal ID: BDB001132
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001132/BDB001132.sdf
Basic Properties
Compound ID
E3L001132
Internal ID
BDB001132
Molecular formula
C23H25N3O
Molecular weight
359.473000
Exact mass
359.199762
XLogP
4.0351
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 64.00000000 nM
3 activity record(s) imported
InChIKey
LIUHMYXLEFZHEQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12
Aliases
BDBM27716 (preferred) 4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)phthalazin-1(2H)-one (source_name) BDBM27716 (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:BDBM27716 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27716 Open - 10.1016/j.bmc.2005.09.061; 10.1016/j.bmcl.2005.06.094; 10.1021/jm800902t PMID: 16288880; 16098744; 19125579
PubChem CID10237099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001132/BDB001132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001132/BDB001132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001132/BDB001132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001132/BDB001132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001132/BDB001132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27716 IC50 64 nM High DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27716 IC50 64 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27716 IC50 120 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1