E3Docker 2.0

H-Met-Ser-Trp-Arg-Val-Pro-OH

E3L049050

Internal ID: BDB049050

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB049050/BDB049050.sdf

Basic Properties

Compound ID

E3L049050

Internal ID

BDB049050

Molecular formula

C35H54N10O8S

Molecular weight

774.946000

Exact mass

774.384680

XLogP

-1.2828

TPSA

297.9500

HBA / HBD

10 / 11

Rotatable bonds

Heavy atoms / rings

54 / 3

Activity summary

IC50 unknown 620000.00000000 nM
1 activity record(s) imported

InChIKey

WSFQBKFJICQRDF-LSXSSXCESA-N

SMILES

CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Aliases

BDBM50230697 (preferred) H-Met-Ser-Trp-Arg-Val-Pro-OH (source_name) BDBM50230697 (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:BDBM50230697	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50230697	Open	-	10.1021/jm9508853 PMID: 8667363
PubChem	CID171344140	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049050/BDB049050.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049050/BDB049050.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049050/BDB049050.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049050/BDB049050.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049050/BDB049050.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50230697	IC50	620000 nM	Low	DOI: 10.1021/jm9508853 PMID: 8667363	1