< Back to small molecule database

BDBM595760

E3L029674
Internal ID: BDB029674
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029674/BDB029674.sdf
Basic Properties
Compound ID
E3L029674
Internal ID
BDB029674
Molecular formula
C23H26N6O2
Molecular weight
418.501000
Exact mass
418.211724
XLogP
1.7032
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
PVOOFJMJDHPMBT-LEWJYISDSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@@H]4C[C@@H]43)cc2[nH]c1=O
Aliases
BDBM595760 (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-methylpyridine-2-carboxamide (source_name) BDBM595760 (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:BDBM595760 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595760 Open - 10.7270/Q2W95F3D; 10.7270/Q24M9997
PubChem CID166021929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)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/BDB029674/BDB029674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029674/BDB029674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029674/BDB029674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029674/BDB029674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029674/BDB029674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595760 IC50 7.6 nM Very high DOI: 10.7270/Q2W95F3D 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595760 IC50 0.7 nM Very high DOI: 10.7270/Q24M9997 1