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BDBM50631553

E3L064379
Internal ID: BDB064379
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064379/BDB064379.sdf
Basic Properties
Compound ID
E3L064379
Internal ID
BDB064379
Molecular formula
C23H23ClN4O
Molecular weight
406.917000
Exact mass
406.156039
XLogP
4.2604
TPSA
72.7800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
VXYSCPNHOZCHHO-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM50631553 (preferred) 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]piperidin-4-yl]benzonitrile (source_name) BDBM50631553 (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:BDBM50631553 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631553 Open - 10.1021/acs.jmedchem.3c00865 PMID: 38088333
PubChem CID172442749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064379/BDB064379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064379/BDB064379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064379/BDB064379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064379/BDB064379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064379/BDB064379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50631553 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.3c00865
PMID: 38088333 		1