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Parp1-IN-6

E3L063070
Internal ID: BDB063070
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063070/BDB063070.sdf
Basic Properties
Compound ID
E3L063070
Internal ID
BDB063070
Molecular formula
C16H11FN2O
Molecular weight
266.275000
Exact mass
266.085541
XLogP
3.2326
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
ZFGIVIZXCYOWBK-CMDGGOBGSA-N
SMILES
O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12
Aliases
BDBM50610940 (preferred) Parp1-IN-6 (source_name) BDBM50610940 (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:BDBM50610940 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610940 Open - 10.7270/Q26977SF PMID: 34670362
PubChem CID135847234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063070/BDB063070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063070/BDB063070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063070/BDB063070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063070/BDB063070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063070/BDB063070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50610940 IC50 480 nM Moderate DOI: 10.7270/Q26977SF
PMID: 34670362 		1