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BDBM707225

E3L035148
Internal ID: BDB035148
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035148/BDB035148.sdf
Basic Properties
Compound ID
E3L035148
Internal ID
BDB035148
Molecular formula
C23H30N8O
Molecular weight
434.548000
Exact mass
434.254258
XLogP
2.0307
TPSA
102.4000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.67000000 nM
1 activity record(s) imported
InChIKey
MKDFARKKEYERTH-UHFFFAOYSA-N
SMILES
CCC1Cc2ncc(CN3CCN(C4C=NC(c5nnc(C)[nH]5)=CC4)CC3)cc2NC1=O
Aliases
BDBM707225 (preferred) 3-ethyl-7-((4-(6-(5-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-yl)piperazin-1-yl)methyl)-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707225 (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:BDBM707225 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707225 Open - 10.7270/Q2542T3K
PubChem CID172991716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Cc2ncc(CN3CCN(C4C=NC(c5nnc(C)[nH]5)=CC4)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035148/BDB035148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035148/BDB035148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035148/BDB035148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035148/BDB035148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035148/BDB035148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707225 IC50 0.67 nM Very high DOI: 10.7270/Q2542T3K 1