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BDBM595758

E3L029672
Internal ID: BDB029672
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029672/BDB029672.sdf
Basic Properties
Compound ID
E3L029672
Internal ID
BDB029672
Molecular formula
C25H28N6O3
Molecular weight
460.538000
Exact mass
460.222289
XLogP
1.4722
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
QXCNULHECCXKJL-XZOQPEGZSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5COC5)nc4)[C@@H]4C[C@@H]43)cc2[nH]c1=O
Aliases
BDBM595758 (preferred) 5-[(1R,6S)-5-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-(oxetan-3-yl)pyridine-2-carboxamide (source_name) BDBM595758 (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:BDBM595758 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595758 Open - 10.7270/Q2W95F3D
PubChem CID169665582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5COC5)nc4)[C@@H]4C[C@@H]43)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029672/BDB029672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029672/BDB029672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029672/BDB029672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029672/BDB029672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029672/BDB029672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595758 IC50 8.9 nM Very high DOI: 10.7270/Q2W95F3D 1