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BDBM684707

E3L034161
Internal ID: BDB034161
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034161/BDB034161.sdf
Basic Properties
Compound ID
E3L034161
Internal ID
BDB034161
Molecular formula
C21H25N5O
Molecular weight
363.465000
Exact mass
363.205910
XLogP
2.8167
TPSA
66.8100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.96000000 nM
1 activity record(s) imported
InChIKey
DYSGNXQEADLDDC-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4ncc(C)n4C)CC3)cc2[nH]c1=O
Aliases
BDBM684707 (preferred) 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (source_name) BDBM684707 (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:BDBM684707 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684707 Open - 10.7270/Q2KS6WV2
PubChem CID166082759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC=C(c4ncc(C)n4C)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034161/BDB034161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034161/BDB034161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034161/BDB034161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034161/BDB034161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034161/BDB034161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684707 IC50 0.96 nM Very high DOI: 10.7270/Q2KS6WV2 1