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BDBM27707

E3L001123
Internal ID: BDB001123
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001123/BDB001123.sdf
Basic Properties
Compound ID
E3L001123
Internal ID
BDB001123
Molecular formula
C23H21ClN4O
Molecular weight
404.901000
Exact mass
404.140389
XLogP
4.1701
TPSA
72.7800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
WBKKUQLZAHKOBT-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM27707 (preferred) 4-{1-[3-(8-Chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl]-1,2,3,6-tetrahydropyridin-4-yl}benzonitrile (source_name) BDBM27707 (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:BDBM27707 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27707 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm800902t PMID: 16288880; 19125579
PubChem CID135875706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001123/BDB001123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001123/BDB001123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001123/BDB001123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001123/BDB001123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001123/BDB001123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27707 IC50 3 nM Very high DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27707 IC50 3 nM Very high DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1