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BDBM50522319

E3L059078
Internal ID: BDB059078
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059078/BDB059078.sdf
Basic Properties
Compound ID
E3L059078
Internal ID
BDB059078
Molecular formula
C22H27FN4O2
Molecular weight
398.482000
Exact mass
398.211804
XLogP
2.1383
TPSA
72.4600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
JMJMHZKQKKROFG-UHFFFAOYSA-N
SMILES
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2
Aliases
BDBM50522319 (preferred) 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (source_name) BDBM50522319 (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:BDBM50522319 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522319 Open - 10.1021/acs.jmedchem.8b01888 PMID: 30883102
PubChem CID155543325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059078/BDB059078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059078/BDB059078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059078/BDB059078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059078/BDB059078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059078/BDB059078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522319 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1