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BDBM707227

E3L035150
Internal ID: BDB035150
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035150/BDB035150.sdf
Basic Properties
Compound ID
E3L035150
Internal ID
BDB035150
Molecular formula
C23H33N7O
Molecular weight
423.565000
Exact mass
423.274659
XLogP
1.6132
TPSA
76.1000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.92000000 nM
1 activity record(s) imported
InChIKey
IMRVKURECLCRAC-UHFFFAOYSA-N
SMILES
CCC1=CN2CC(N3CCN(Cc4cnc5c(c4)NC(=O)C(CC)C5)CC3)N=CC2N1
Aliases
BDBM707227 (preferred) 3-ethyl-7-((4-(2-ethylimidazo[1,2-a]pyrazin-6-yl)piperazin-1-yl)methyl)-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707227 (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:BDBM707227 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707227 Open - 10.7270/Q2542T3K
PubChem CID172991718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CN2CC(N3CCN(Cc4cnc5c(c4)NC(=O)C(CC)C5)CC3)N=CC2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035150/BDB035150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035150/BDB035150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035150/BDB035150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035150/BDB035150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035150/BDB035150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707227 IC50 0.92 nM Very high DOI: 10.7270/Q2542T3K 1