E3Docker 2.0

CCT369260

E3L067056

Internal ID: LIG001626

MGD Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/LIG001626/LIG001626.sdf

Basic Properties

Compound ID

E3L067056

Internal ID

LIG001626

Molecular formula

C24H31ClF2N6O2

Molecular weight

509.001000

Exact mass

508.216508

XLogP

4.4155

TPSA

88.2100

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

EC50 unknown 54.00000000 nM
6 activity record(s) imported

InChIKey

VFNPUAOAEFMXQI-GASCZTMLSA-N

SMILES

C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F

Aliases

CCT369260 (preferred) BDBM50511632 (source_id) MolGlueDB:14 (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:BDBM50511632	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
MolGlueDB	MGDB14	Open	-
BindingDB	BDBM50511632	Open	-	10.7270/Q2M049Z0; 10.1021/jm9508853; 10.1021/acs.jmedchem.9b02076; 10.7270/Q23B6472 PMID: 8667363; 32275432; 35653645

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50511632	BDBM50511632	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001626/LIG001626.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001626/LIG001626.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001626/LIG001626.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001626/LIG001626.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001626/LIG001626.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	IC50	520 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b02076 PMID: 32275432	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	IC50	240 nM	Moderate	DOI: 10.7270/Q2M049Z0	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	IC50	347 nM	Moderate	DOI: 10.7270/Q2M049Z0	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	IC50	520 nM	Moderate	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	IC50	523 nM	Moderate	DOI: 10.7270/Q23B6472 PMID: 35653645	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50511632	EC50	54 nM	High	DOI: 10.7270/Q23B6472 PMID: 35653645	1