E3Docker 2.0

Xav-939

E3L052461

Internal ID: BDB052461

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB052461/BDB052461.sdf

Basic Properties

Compound ID

E3L052461

Internal ID

BDB052461

Molecular formula

C14H11F3N2OS

Molecular weight

312.316000

Exact mass

312.054419

XLogP

3.6573

TPSA

46.0100

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

21 / 3

Activity summary

IC50 unknown 11.00000000 nM
9 activity record(s) imported

InChIKey

KLGQSVMIPOVQAX-UHFFFAOYSA-N

SMILES

Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2

Aliases

BDBM50318567 (preferred) Xav-939 (source_name) BDBM50318567 (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:BDBM50318567	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50318567	Open	-	10.1021/ml400260b; 10.1021/jm2011222; 10.1021/jm201510p; 10.1021/jm301607v; 10.1021/jm400211f; 10.1021/jm400807n; 10.1021/jm400826j; 10.1021/jm100249w PMID: 24900625; 22260203; 22233320; 23316926; 23672613; 23844574; 23879431; 20565110
PubChem	CID135418940	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052461/BDB052461.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052461/BDB052461.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052461/BDB052461.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052461/BDB052461.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052461/BDB052461.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	2200 nM	Low	DOI: 10.1021/jm201510p PMID: 22233320	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	1200 nM	Low	DOI: 10.1021/ml400260b PMID: 24900625	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	2300 nM	Low	DOI: 10.1021/ml400260b PMID: 24900625	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	1370 nM	Low	DOI: 10.1021/jm400826j PMID: 23879431	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	1370 nM	Low	DOI: 10.1021/jm400807n PMID: 23844574	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	11 nM	High	DOI: 10.1021/jm301607v PMID: 23316926	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	120 nM	Moderate	DOI: 10.1021/jm400211f PMID: 23672613	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	IC50	1180 nM	Low	DOI: 10.1021/jm2011222 PMID: 22260203	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50318567	Kd	620 nM	Moderate	DOI: 10.1021/jm100249w PMID: 20565110	1