< Back to small molecule database

BDBM27710

E3L001126
Internal ID: BDB001126
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001126/BDB001126.sdf
Basic Properties
Compound ID
E3L001126
Internal ID
BDB001126
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 65.00000000 nM
4 activity record(s) imported
InChIKey
QJGMBDBIOLISMH-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12
Aliases
BDBM27710 (preferred) 5-chloro-2-(3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propyl)-4(3H)-quinazolinone (source_name) BDBM27710 (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:BDBM27710 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27710 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm0499256; 10.1021/jm800902t; 10.1021/jm100012m PMID: 16288880; 15293985; 19125579; 20364863
PubChem CID135444661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001126/BDB001126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001126/BDB001126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001126/BDB001126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001126/BDB001126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001126/BDB001126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27710 IC50 68 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27710 IC50 65 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27710 IC50 65 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27710 IC50 682 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1