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BDBM130096

E3L005554
Internal ID: BDB005554
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005554/BDB005554.sdf
Basic Properties
Compound ID
E3L005554
Internal ID
BDB005554
Molecular formula
C19H25N3O2
Molecular weight
327.428000
Exact mass
327.194677
XLogP
2.3835
TPSA
48.5700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
IJFZEAADSRFONR-UHFFFAOYSA-N
SMILES
CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)N(C)CCC4)CC1
Aliases
BDBM130096 (preferred) 1-Methyl-9-(1-methylpiperidine-4-yloxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-5(6H)-one (source_name) BDBM130096 (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:BDBM130096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130096 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)N(C)CCC4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005554/BDB005554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005554/BDB005554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005554/BDB005554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005554/BDB005554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005554/BDB005554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130096 IC50 >4000 nM Low DOI: 10.7270/Q2SQ8Z3Z 1