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BDBM50511566

E3L058449
Internal ID: BDB058449
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058449/BDB058449.sdf
Basic Properties
Compound ID
E3L058449
Internal ID
BDB058449
Molecular formula
C22H26F2N4O2
Molecular weight
416.472000
Exact mass
416.202383
XLogP
2.2774
TPSA
72.4600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 20000.00000000 nM
3 activity record(s) imported
InChIKey
FZQYCOUBRJEYBC-UHFFFAOYSA-N
SMILES
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2
Aliases
BDBM50511566 (preferred) 2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (source_name) BDBM50511566 (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:BDBM50511566 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511566 Open - 10.1021/acs.jmedchem.0c00045; 10.1021/acs.jmedchem.8b01888; 10.7270/Q27H1PK7 PMID: 32202790; 30883102; 35306814
PubChem CID137701512 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)c2cc(F)cc(F)c23)nc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058449/BDB058449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058449/BDB058449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058449/BDB058449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058449/BDB058449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058449/BDB058449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50511566 IC50 >100000 nM Low DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50511566 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c00045
PMID: 32202790 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50511566 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1