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BDBM595730

E3L029646
Internal ID: BDB029646
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029646/BDB029646.sdf
Basic Properties
Compound ID
E3L029646
Internal ID
BDB029646
Molecular formula
C24H27N7O2
Molecular weight
445.527000
Exact mass
445.222623
XLogP
1.8462
TPSA
118.0100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7.30000000 nM
1 activity record(s) imported
InChIKey
UDGVGGOJPXRESF-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCC#N)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM595730 (preferred) N-(2-cyanoethyl)-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM595730 (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:BDBM595730 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595730 Open - 10.7270/Q2W95F3D
PubChem CID166021862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCC#N)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029646/BDB029646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029646/BDB029646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029646/BDB029646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029646/BDB029646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029646/BDB029646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595730 IC50 7.3 nM Very high DOI: 10.7270/Q2W95F3D 1