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Parp10-IN-2

E3L062115
Internal ID: BDB062115
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062115/BDB062115.sdf
Basic Properties
Compound ID
E3L062115
Internal ID
BDB062115
Molecular formula
C14H10N2O2
Molecular weight
238.246000
Exact mass
238.074228
XLogP
2.4495
TPSA
76.1100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PQQFJYPJKKMNMX-UHFFFAOYSA-N
SMILES
N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
Aliases
BDBM50594247 (preferred) Parp10-IN-2 (source_name) BDBM50594247 (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:BDBM50594247 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594247 Open - 10.7270/Q26D5Z03 PMID: 35608571
PubChem CID28825079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062115/BDB062115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062115/BDB062115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062115/BDB062115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062115/BDB062115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062115/BDB062115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594247 IC50 >100000 nM Low DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1