E3Docker 2.0

BDBM50239385

E3L049454

Internal ID: BDB049454

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB049454/BDB049454.sdf

Basic Properties

Compound ID

E3L049454

Internal ID

BDB049454

Molecular formula

C32H33ClN6O5

Molecular weight

617.106000

Exact mass

616.220096

XLogP

4.5191

TPSA

113.6900

HBA / HBD

9 / 2

Rotatable bonds

Heavy atoms / rings

44 / 7

Activity summary

IC50 unknown 12.00000000 nM
4 activity record(s) imported

InChIKey

QUTCDOJKEIYLAL-ZPRFHTKYSA-N

SMILES

COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)c1

Aliases

BDBM50239385 (preferred) BDBM50239385 (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:BDBM50239385	medium ; target=B-cell lymphoma 6 protein
Q05516	ZBTB16;PLZF;ZNF145 Zinc finger and BTB domain-containing protein 16	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50239385	medium ; target=Zinc finger and BTB domain-containing protein 16

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50239385	Open	-	10.1021/jm9508853; 10.1021/acs.jmedchem.7b00359 PMID: 8667363; 28485934

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049454/BDB049454.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049454/BDB049454.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049454/BDB049454.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049454/BDB049454.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049454/BDB049454.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239385	IC50	100 nM	High	DOI: 10.1021/acs.jmedchem.7b00359 PMID: 28485934	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239385	IC50	100 nM	High	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50239385	IC50	12 nM	High	DOI: 10.1021/jm9508853 PMID: 8667363	1
Zinc finger and BTB domain-containing protein 16 Q05516 E3 ligase component	BindingDB:BDBM50239385	IC50	>30000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00359 PMID: 28485934	1