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BDBM50515711

E3L058743

Internal ID: BDB058743

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB058743/BDB058743.sdf

Basic Properties

Compound ID

E3L058743

Internal ID

BDB058743

Molecular formula

C30H30N4O9S

Molecular weight

622.656000

Exact mass

622.173350

XLogP

3.5908

TPSA

160.9300

HBA / HBD

12 / 1

Rotatable bonds

Heavy atoms / rings

44 / 5

Activity summary

IC50 unknown 2220.00000000 nM
1 activity record(s) imported

InChIKey

QCGVJZXTRBZHDC-QLZLUGFASA-N

SMILES

CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Aliases

BDBM50515711 (preferred) [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (source_name) BDBM50515711 (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:BDBM50515711	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50515711	Open	-	10.1016/j.ejmech.2019.111621 PMID: 31442685
PubChem	CID155518525	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058743/BDB058743.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058743/BDB058743.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058743/BDB058743.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058743/BDB058743.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058743/BDB058743.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50515711	IC50	2220 nM	Low	DOI: 10.1016/j.ejmech.2019.111621 PMID: 31442685	1