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BDBM50151015

E3L046836
Internal ID: BDB046836
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046836/BDB046836.sdf
Basic Properties
Compound ID
E3L046836
Internal ID
BDB046836
Molecular formula
C23H25N3O
Molecular weight
359.473000
Exact mass
359.199762
XLogP
3.9534
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
IJDSWKBMRAAJPU-UHFFFAOYSA-N
SMILES
Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM50151015 (preferred) 2-[3-(4-p-Tolyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-3H-quinazolin-4-one (source_name) BDBM50151015 (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:BDBM50151015 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151015 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135471234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046836/BDB046836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046836/BDB046836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046836/BDB046836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046836/BDB046836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046836/BDB046836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151015 IC50 17 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1