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BDBM707186

E3L035109
Internal ID: BDB035109
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035109/BDB035109.sdf
Basic Properties
Compound ID
E3L035109
Internal ID
BDB035109
Molecular formula
C24H31N5O2
Molecular weight
421.545000
Exact mass
421.247775
XLogP
1.8171
TPSA
68.7800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3.66000000 nM
1 activity record(s) imported
InChIKey
YCVHOGDBKJFPGL-UHFFFAOYSA-N
SMILES
CCC1Cc2ncc(CN3CCN(C4C=C5CN(C)C(=O)C5=CC4)CC3)cc2NC1=O
Aliases
BDBM707186 (preferred) 3-ethyl-7-((4-(2-methyl-1-oxoisoindolin-5-yl)piperazin-1-yl)methyl)-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707186 (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:BDBM707186 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707186 Open - 10.7270/Q2542T3K
PubChem CID172991679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Cc2ncc(CN3CCN(C4C=C5CN(C)C(=O)C5=CC4)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035109/BDB035109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035109/BDB035109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035109/BDB035109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035109/BDB035109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035109/BDB035109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707186 IC50 3.66 nM Very high DOI: 10.7270/Q2542T3K 1