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BDBM707212

E3L035135
Internal ID: BDB035135
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035135/BDB035135.sdf
Basic Properties
Compound ID
E3L035135
Internal ID
BDB035135
Molecular formula
C22H24N8O
Molecular weight
416.489000
Exact mass
416.207307
XLogP
1.9878
TPSA
106.6900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.45000000 nM
1 activity record(s) imported
InChIKey
WNELHAQSSXFXCX-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(-c5cnn[nH]5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM707212 (preferred) 7-((4-(6-(1H-1,2,3-triazol-5-yl)pyridin-3-yl)piperazin-1-yl)methyl)-3-ethyl-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707212 (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:BDBM707212 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707212 Open - 10.7270/Q2542T3K
PubChem CID168156154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(-c5cnn[nH]5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035135/BDB035135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035135/BDB035135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035135/BDB035135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035135/BDB035135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035135/BDB035135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707212 IC50 0.45 nM Very high DOI: 10.7270/Q2542T3K 1