E3Docker 2.0

BDBM50239395

E3L049459

Internal ID: BDB049459

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB049459/BDB049459.sdf

Basic Properties

Compound ID

E3L049459

Internal ID

BDB049459

Molecular formula

C14H9ClN2O4S2

Molecular weight

368.823000

Exact mass

367.969226

XLogP

2.3382

TPSA

86.7100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

23 / 3

Activity summary

Kd unknown 7000.00000000 nM
9 activity record(s) imported

InChIKey

VISHSGZPGQKEFX-KHPPLWFESA-N

SMILES

O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S

Aliases

BDBM50239395 (preferred) BDBM50239395 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P41182	BCL6;BCL5;LAZ3;ZBTB27;ZNF51 B-cell lymphoma 6 protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50239395	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50239395	Open	-	10.1021/acs.jmedchem.7b00359; 10.1021/jm9508853; 10.1016/j.bmc.2017.07.037; 10.1021/acs.jmedchem.7b00313; 10.1021/acs.jmedchem.8b00040; 10.1021/acs.jmedchem.9b01618; 10.7270/Q24Q80P3 PMID: 28485934; 8667363; 28760529; 28471657; 29969259; 31895575; 39208743

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049459/BDB049459.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049459/BDB049459.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049459/BDB049459.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049459/BDB049459.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049459/BDB049459.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	IC50	>30000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00359 PMID: 28485934	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	IC50	>31623 nM	Low	DOI: 10.1021/acs.jmedchem.7b00359 PMID: 28485934	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00040 PMID: 29969259	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01618 PMID: 31895575	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7880 nM	Low	DOI: 10.1021/acs.jmedchem.9b01618 PMID: 31895575	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7000 nM	Low	DOI: 10.1016/j.bmc.2017.07.037 PMID: 28760529	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00313 PMID: 28471657	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7000 nM	Low	DOI: 10.7270/Q24Q80P3 PMID: 39208743	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239395	Kd	7900 nM	Low	DOI: 10.1021/jm9508853 PMID: 8667363	1