< Back to small molecule database

BDBM27713

E3L001129
Internal ID: BDB001129
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001129/BDB001129.sdf
Basic Properties
Compound ID
E3L001129
Internal ID
BDB001129
Molecular formula
C23H25N3O2
Molecular weight
375.472000
Exact mass
375.194677
XLogP
3.2593
TPSA
58.1000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
HWAMZZDVCNUNNL-UHFFFAOYSA-N
SMILES
O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12
Aliases
BDBM27713 (preferred) 1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2,4(1H,3H)-quinazolinedione (source_name) BDBM27713 (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:BDBM27713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27713 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID19087731 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)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001129/BDB001129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001129/BDB001129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001129/BDB001129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001129/BDB001129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001129/BDB001129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27713 IC50 120 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1