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BDBM50151031

E3L046846
Internal ID: BDB046846
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046846/BDB046846.sdf
Basic Properties
Compound ID
E3L046846
Internal ID
BDB046846
Molecular formula
C21H24N4O
Molecular weight
348.450000
Exact mass
348.195011
XLogP
2.6779
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
VOUINADYKXZIQJ-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCN(c3ccccc3)CC2)nc2ccccc12
Aliases
BDBM50151031 (preferred) 2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-3H-quinazolin-4-one (source_name) BDBM50151031 (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:BDBM50151031 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151031 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135496179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCN(c3ccccc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046846/BDB046846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046846/BDB046846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046846/BDB046846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046846/BDB046846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046846/BDB046846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151031 IC50 71 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1