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BDBM130165

E3L005621
Internal ID: BDB005621
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005621/BDB005621.sdf
Basic Properties
Compound ID
E3L005621
Internal ID
BDB005621
Molecular formula
C20H29N3O3
Molecular weight
359.470000
Exact mass
359.220892
XLogP
2.7516
TPSA
66.5900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
WZKUMZLASCIXEQ-UHFFFAOYSA-N
SMILES
COc1cc(CN(C)CCOC(C)C)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130165 (preferred) 10-methoxy-8-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130165 (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:BDBM130165 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130165 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN(C)CCOC(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005621/BDB005621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005621/BDB005621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005621/BDB005621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005621/BDB005621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005621/BDB005621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130165 IC50 320 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1