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BDBM684715

E3L034169
Internal ID: BDB034169
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034169/BDB034169.sdf
Basic Properties
Compound ID
E3L034169
Internal ID
BDB034169
Molecular formula
C24H25N5O3
Molecular weight
431.496000
Exact mass
431.195740
XLogP
2.0335
TPSA
89.6100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
CAKPHHYAUIPCQP-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc5c(c4)C(=O)N(C)C5=O)CC3)cc2[nH]c1=O
Aliases
BDBM684715 (preferred) 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-methylisoindole-1,3-dione (source_name) BDBM684715 (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:BDBM684715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684715 Open - 10.7270/Q2KS6WV2
PubChem CID166082778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc5c(c4)C(=O)N(C)C5=O)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034169/BDB034169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034169/BDB034169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034169/BDB034169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034169/BDB034169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034169/BDB034169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684715 IC50 3.3 nM Very high DOI: 10.7270/Q2KS6WV2 1