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BDBM50220877

E3L048866
Internal ID: BDB048866
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048866/BDB048866.sdf
Basic Properties
Compound ID
E3L048866
Internal ID
BDB048866
Molecular formula
C23H24ClN3O
Molecular weight
393.918000
Exact mass
393.160790
XLogP
4.6068
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
OPSYTLDVTCEVQR-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(Cl)cc4)CC3)nc12
Aliases
BDBM50220877 (preferred) 2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)propyl)-8-methylquinazolin-4(3H)-one (source_name) BDBM50220877 (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:BDBM50220877 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220877 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
PubChem CID136104479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(Cl)cc4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048866/BDB048866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048866/BDB048866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048866/BDB048866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048866/BDB048866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048866/BDB048866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220877 IC50 16 nM High DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1