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BDBM595720

E3L029636
Internal ID: BDB029636
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029636/BDB029636.sdf
Basic Properties
Compound ID
E3L029636
Internal ID
BDB029636
Molecular formula
C23H27FN6O2
Molecular weight
438.507000
Exact mass
438.217952
XLogP
2.0899
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
ZEXDERSUGKRXLZ-CQSZACIVSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4cnc(C(=O)NC)c(F)c4)[C@H](C)C3)cc2[nH]c1=O
Aliases
BDBM595720 (preferred) 5-[(2R)-4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM595720 (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:BDBM595720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595720 Open - 10.7270/Q2W95F3D
PubChem CID167179069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4cnc(C(=O)NC)c(F)c4)[C@H](C)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029636/BDB029636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029636/BDB029636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029636/BDB029636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029636/BDB029636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029636/BDB029636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595720 IC50 6.2 nM Very high DOI: 10.7270/Q2W95F3D 1