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Parp1-IN-29

E3L056614
Internal ID: BDB056614
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056614/BDB056614.sdf
Basic Properties
Compound ID
E3L056614
Internal ID
BDB056614
Molecular formula
C18H16FN3O2
Molecular weight
325.343000
Exact mass
325.122655
XLogP
2.7950
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 6.30000000 nM
1 activity record(s) imported
InChIKey
DUYPGBKQTGXZRE-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccc(OCCF)cc3)nc3cccc1c32
Aliases
BDBM50446668 (preferred) Parp1-IN-29 (source_name) BDBM50446668 (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:BDBM50446668 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446668 Open - 10.1016/j.bmc.2014.01.019 PMID: 24503274
PubChem CID76324972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccc(OCCF)cc3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056614/BDB056614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056614/BDB056614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056614/BDB056614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056614/BDB056614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056614/BDB056614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50446668 IC50 6.3 nM Very high DOI: 10.1016/j.bmc.2014.01.019
PMID: 24503274 		1