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BDBM50171746

E3L047335
Internal ID: BDB047335
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047335/BDB047335.sdf
Basic Properties
Compound ID
E3L047335
Internal ID
BDB047335
Molecular formula
C24H33N3O
Molecular weight
379.548000
Exact mass
379.262363
XLogP
4.2791
TPSA
44.7000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IIAWNEDZKNPAQI-UHFFFAOYSA-N
SMILES
CC1(C)CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1
Aliases
BDBM50171746 (preferred) 6,6-Dimethyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (source_name) BDBM50171746 (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:BDBM50171746 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171746 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID44403395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047335/BDB047335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047335/BDB047335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047335/BDB047335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047335/BDB047335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047335/BDB047335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171746 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1