E3Docker 2.0

Xav-939

E3L047904

Internal ID: BDB047904

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB047904/BDB047904.sdf

Basic Properties

Compound ID

E3L047904

Internal ID

BDB047904

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 2.20000000 nM
10 activity record(s) imported

InChIKey

KLGQSVMIPOVQAX-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50188594 (preferred) Xav-939 (source_name) BDBM50188594 (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:BDBM50188594	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50188594	Open	-	10.1016/j.ejmech.2016.04.041; 10.1021/acs.jmedchem.6b00990; 10.7270/Q25X2F4D; 10.1021/acs.jmedchem.8b01888; 10.7270/Q27H1PK7 PMID: 27163581; 28001384; 33822624; 30883102; 35306814
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/BDB047904/BDB047904.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047904/BDB047904.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047904/BDB047904.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047904/BDB047904.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047904/BDB047904.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	2.2 nM	Very high	DOI: 10.7270/Q25X2F4D PMID: 33822624	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	169 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	120 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	74 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	2194 nM	Low	DOI: 10.7270/Q27H1PK7 PMID: 35306814	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	2200 nM	Low	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	34924 nM	Low	DOI: 10.1021/acs.jmedchem.8b01888 PMID: 30883102	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	1200 nM	Low	DOI: 10.1016/j.ejmech.2016.04.041 PMID: 27163581	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	IC50	166 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50188594	Kd	1200 nM	Low	DOI: 10.7270/Q25X2F4D PMID: 33822624	1