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BDBM50151022

E3L046839
Internal ID: BDB046839
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046839/BDB046839.sdf
Basic Properties
Compound ID
E3L046839
Internal ID
BDB046839
Molecular formula
C24H27N3O
Molecular weight
373.500000
Exact mass
373.215412
XLogP
4.2074
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
BLYSXDLBXMMRGT-UHFFFAOYSA-N
SMILES
CCc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccccc4)CC3)nc12
Aliases
BDBM50151022 (preferred) 8-Ethyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-3H-quinazolin-4-one (source_name) BDBM50151022 (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:BDBM50151022 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151022 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135436639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccccc4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046839/BDB046839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046839/BDB046839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046839/BDB046839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046839/BDB046839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046839/BDB046839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151022 IC50 66 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1