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BDBM27715

E3L001131
Internal ID: BDB001131
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001131/BDB001131.sdf
Basic Properties
Compound ID
E3L001131
Internal ID
BDB001131
Molecular formula
C24H25FN2O2
Molecular weight
392.474000
Exact mass
392.190006
XLogP
4.8829
TPSA
54.8600
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
LCEAAICEVKTOMA-UHFFFAOYSA-N
SMILES
O=c1[nH]c(=O)n(CCCCC2CC=C(c3ccccc3)CC2)c2cccc(F)c12
Aliases
BDBM27715 (preferred) 5-Fluoro-1-[4-(4-phenylcyclohex-3-en-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione (source_name) BDBM27715 (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:BDBM27715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27715 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID25218516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(=O)n(CCCCC2CC=C(c3ccccc3)CC2)c2cccc(F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001131/BDB001131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001131/BDB001131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001131/BDB001131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001131/BDB001131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001131/BDB001131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27715 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1