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BDBM50220868

E3L048857
Internal ID: BDB048857
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048857/BDB048857.sdf
Basic Properties
Compound ID
E3L048857
Internal ID
BDB048857
Molecular formula
C22H22ClN3O
Molecular weight
379.891000
Exact mass
379.145140
XLogP
4.2984
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8.90000000 nM
3 activity record(s) imported
InChIKey
ICKHQBFMNJZNAQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CC=C(c3ccc(Cl)cc3)CC2)nc2ccccc12
Aliases
BDBM50220868 (preferred) 2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-yl)propyl)quinazolin-4(3H)-one (source_name) BDBM50220868 (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:BDBM50220868 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220868 Open - 10.1021/jm0499256; 10.1016/j.bmcl.2007.07.091; 10.1021/jm800902t PMID: 15293985; 17804225; 19125579
PubChem CID135518296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CC=C(c3ccc(Cl)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048857/BDB048857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048857/BDB048857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048857/BDB048857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048857/BDB048857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048857/BDB048857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220868 IC50 23 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220868 IC50 23 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220868 IC50 8.9 nM Very high DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1