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BDBM717592

E3L035868
Internal ID: BDB035868
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035868/BDB035868.sdf
Basic Properties
Compound ID
E3L035868
Internal ID
BDB035868
Molecular formula
C23H21F3N6O
Molecular weight
454.456000
Exact mass
454.172894
XLogP
3.8363
TPSA
79.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.71000000 nM
1 activity record(s) imported
InChIKey
LYQLTACSHPILIX-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4cn5cc(C(F)(F)F)nc5cn4)CC3)cc2[nH]c1=O
Aliases
BDBM717592 (preferred) 3-ethyl-7-((4-(2-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl)-3,6-dihydropyridin-1(2H)-yl)methyl)-1,5-naphthyridin-2(1H)-one (source_name) BDBM717592 (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:BDBM717592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM717592 Open - 10.7270/Q2NC65Q2
PubChem CID168177327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC=C(c4cn5cc(C(F)(F)F)nc5cn4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035868/BDB035868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035868/BDB035868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035868/BDB035868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035868/BDB035868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035868/BDB035868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM717592 IC50 0.71 nM Very high DOI: 10.7270/Q2NC65Q2 1