< Back to small molecule database

BDBM50540758

E3L059968
Internal ID: BDB059968
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059968/BDB059968.sdf
Basic Properties
Compound ID
E3L059968
Internal ID
BDB059968
Molecular formula
C29H32N4O2S
Molecular weight
500.668000
Exact mass
500.224597
XLogP
4.7689
TPSA
61.4600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2040.00000000 nM
1 activity record(s) imported
InChIKey
CXPJWDXJJXREGA-UHFFFAOYSA-N
SMILES
O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
Aliases
BDBM50540758 (preferred) 2-[2-[4-[3-(4-phenylphenoxy)propyl]piperazin-1-yl]ethylsulfanyl]-3H-quinazolin-4-one (source_name) BDBM50540758 (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:BDBM50540758 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540758 Open - 10.1021/acsmedchemlett.9b00654 PMID: 32435397
PubChem CID156016646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059968/BDB059968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059968/BDB059968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059968/BDB059968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059968/BDB059968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059968/BDB059968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50540758 IC50 2040 nM Low DOI: 10.1021/acsmedchemlett.9b00654
PMID: 32435397 		1