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BDBM50169061

E3L047287
Internal ID: BDB047287
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047287/BDB047287.sdf
Basic Properties
Compound ID
E3L047287
Internal ID
BDB047287
Molecular formula
C23H25FN4O4
Molecular weight
440.475000
Exact mass
440.185984
XLogP
2.6145
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
ZWSDFCUUVVGTIL-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM50169061 (preferred) 7-fluoro-3-[4-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50169061 (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:BDBM50169061 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169061 Open - 10.1021/acsmedchemlett.6b00017 PMID: 26985304
PubChem CID118507411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047287/BDB047287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047287/BDB047287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047287/BDB047287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047287/BDB047287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047287/BDB047287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50169061 IC50 1200 nM Low DOI: 10.1021/acsmedchemlett.6b00017
PMID: 26985304 		1