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BDBM130198

E3L005654
Internal ID: BDB005654
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005654/BDB005654.sdf
Basic Properties
Compound ID
E3L005654
Internal ID
BDB005654
Molecular formula
C20H27N3O4
Molecular weight
373.453000
Exact mass
373.200156
XLogP
1.7436
TPSA
75.8200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 610.00000000 nM
1 activity record(s) imported
InChIKey
DIKHRLINUOJLRM-UHFFFAOYSA-N
SMILES
COCCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130198 (preferred) 10-(2-methoxyethoxy)-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130198 (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:BDBM130198 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130198 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005654/BDB005654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005654/BDB005654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005654/BDB005654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005654/BDB005654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005654/BDB005654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130198 IC50 610 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1