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BDBM631014

E3L031542
Internal ID: BDB031542
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031542/BDB031542.sdf
Basic Properties
Compound ID
E3L031542
Internal ID
BDB031542
Molecular formula
C23H27N5O3
Molecular weight
421.501000
Exact mass
421.211390
XLogP
2.4528
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.40000000 nM
1 activity record(s) imported
InChIKey
IFGWKNJRNNUOIA-QTCYRWPVSA-N
SMILES
CCc1cc2ncc([C@H](C)N3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631014 (preferred) 5-[(2R,3S)-1-[(1S)-1-(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)ethyl]-2-methylazetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM631014 (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:BDBM631014 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631014 Open - 10.7270/Q241726C
PubChem CID168757320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc([C@H](C)N3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031542/BDB031542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031542/BDB031542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031542/BDB031542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031542/BDB031542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031542/BDB031542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631014 IC50 6.4 nM Very high DOI: 10.7270/Q241726C 1