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BDBM50522349

E3L059099
Internal ID: BDB059099
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059099/BDB059099.sdf
Basic Properties
Compound ID
E3L059099
Internal ID
BDB059099
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
2.1059
TPSA
75.2900
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
26 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
XGTNOTWEBRRAKO-UHFFFAOYSA-N
SMILES
O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
Aliases
BDBM50522349 (preferred) 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one (source_name) BDBM50522349 (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:BDBM50522349 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522349 Open - 10.1021/acs.jmedchem.8b01888 PMID: 30883102
PubChem CID138594785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059099/BDB059099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059099/BDB059099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059099/BDB059099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059099/BDB059099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059099/BDB059099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522349 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1