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BDBM631031

E3L031550
Internal ID: BDB031550
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031550/BDB031550.sdf
Basic Properties
Compound ID
E3L031550
Internal ID
BDB031550
Molecular formula
C24H26N6O2
Molecular weight
430.512000
Exact mass
430.211724
XLogP
2.6402
TPSA
95.9100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6.60000000 nM
1 activity record(s) imported
InChIKey
KBSMCYZRINDUND-PEBXRYMYSA-N
SMILES
CCc1cc2ncc(CN3C[C@H](n4ccc5nc(C(=O)NC)ccc54)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631031 (preferred) 1-[(2R,3S)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]-N-methylpyrrolo[3,2-b]pyridine-5-carboxamide (source_name) BDBM631031 (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:BDBM631031 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631031 Open - 10.7270/Q241726C
PubChem CID168188426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3C[C@H](n4ccc5nc(C(=O)NC)ccc54)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031550/BDB031550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031550/BDB031550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031550/BDB031550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031550/BDB031550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031550/BDB031550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631031 IC50 6.6 nM Very high DOI: 10.7270/Q241726C 1