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BDBM27714

E3L001130
Internal ID: BDB001130
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001130/BDB001130.sdf
Basic Properties
Compound ID
E3L001130
Internal ID
BDB001130
Molecular formula
C23H24FN3O2
Molecular weight
393.462000
Exact mass
393.185255
XLogP
3.3984
TPSA
58.1000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
PNPFDRCIGCUCMN-UHFFFAOYSA-N
SMILES
O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12
Aliases
BDBM27714 (preferred) 5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione (source_name) BDBM27714 (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:BDBM27714 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27714 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm0499256 PMID: 16288880; 15293985
PubChem CID448890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2cccc(F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001130/BDB001130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001130/BDB001130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001130/BDB001130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001130/BDB001130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001130/BDB001130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27714 IC50 60 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27714 IC50 60 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1