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BDBM130162

E3L005618
Internal ID: BDB005618
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005618/BDB005618.sdf
Basic Properties
Compound ID
E3L005618
Internal ID
BDB005618
Molecular formula
C20H26N4O3
Molecular weight
370.453000
Exact mass
370.200491
XLogP
2.4930
TPSA
78.9500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
ZXZCYKPEQPKDNN-UHFFFAOYSA-N
SMILES
CON=C1CCN(Cc2cc(OC)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1
Aliases
BDBM130162 (preferred) 10-methoxy-8-[(4-methoxyiminopiperidin-1-yl)methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130162 (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:BDBM130162 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130162 Open - 10.7270/Q2SQ8Z3Z
PubChem CID86767072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CON=C1CCN(Cc2cc(OC)c3c4c(c(=O)[nH]c3c2)CCCN4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005618/BDB005618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005618/BDB005618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005618/BDB005618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005618/BDB005618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005618/BDB005618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130162 IC50 140 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1