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BDBM130097

E3L005555
Internal ID: BDB005555
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005555/BDB005555.sdf
Basic Properties
Compound ID
E3L005555
Internal ID
BDB005555
Molecular formula
C20H22N4O2
Molecular weight
350.422000
Exact mass
350.174276
XLogP
2.2920
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
IHPMJAXYCKDTBU-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCCCC1)c1ccc2[nH]c(=O)c3cccnc3c2c1
Aliases
BDBM130097 (preferred) 5-oxo-N-(2-piperidin-1-ylethyl)-6H-benzo[h][1,6]naphthyridine-9-carboxamide (source_name) BDBM130097 (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:BDBM130097 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130097 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCCCC1)c1ccc2[nH]c(=O)c3cccnc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005555/BDB005555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005555/BDB005555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005555/BDB005555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005555/BDB005555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005555/BDB005555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130097 IC50 1050 nM Low DOI: 10.7270/Q2SQ8Z3Z 1