E3Docker 2.0

Bcl6-IN-7

E3L050392

Internal ID: BDB050392

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB050392/BDB050392.sdf

Basic Properties

Compound ID

E3L050392

Internal ID

BDB050392

Molecular formula

C18H15ClN6O

Molecular weight

366.812000

Exact mass

366.099587

XLogP

3.3753

TPSA

91.8300

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

26 / 4

Activity summary

Kd unknown 78.00000000 nM
10 activity record(s) imported

InChIKey

MUSYPBPUEKXCSS-UHFFFAOYSA-N

SMILES

O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1

Aliases

BDBM50266780 (preferred) Bcl6-IN-7 (source_name) BDBM50266780 (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:BDBM50266780	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50266780	Open	-	10.1021/acs.jmedchem.7b00313; 10.1021/acsmedchemlett.0c00111; 10.7270/Q2JM2FPW; 10.1021/jm9508853; 10.1021/acs.jmedchem.9b01618 PMID: 28471657; 32551010; 36441945; 8667363; 31895575
PubChem	CID137348674	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050392/BDB050392.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050392/BDB050392.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050392/BDB050392.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050392/BDB050392.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050392/BDB050392.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	IC50	8600 nM	Low	DOI: 10.1021/acs.jmedchem.7b00313 PMID: 28471657	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	IC50	480 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b00313 PMID: 28471657	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	IC50	480 nM	Moderate	DOI: 10.7270/Q2JM2FPW PMID: 36441945	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	IC50	2699 nM	Low	DOI: 10.1021/acsmedchemlett.0c00111 PMID: 32551010	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	IC50	8600 nM	Low	DOI: 10.7270/Q2JM2FPW PMID: 36441945	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	Kd	1190 nM	Low	DOI: 10.1021/acs.jmedchem.9b01618 PMID: 31895575	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	Kd	78 nM	High	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	Kd	1200 nM	Low	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	Kd	78 nM	High	DOI: 10.1021/acs.jmedchem.7b00313 PMID: 28471657	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50266780	Kd	78 nM	High	DOI: 10.7270/Q2JM2FPW PMID: 36441945	1