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BDBM50230692

E3L049046

Internal ID: BDB049046

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB049046/BDB049046.sdf

Basic Properties

Compound ID

E3L049046

Internal ID

BDB049046

Molecular formula

C76H117N25O18

Molecular weight

1668.929000

Exact mass

1667.900842

XLogP

-6.0448

TPSA

697.6700

HBA / HBD

21 / 27

Rotatable bonds

Heavy atoms / rings

119 / 5

Activity summary

IC50 unknown 260.00000000 nM
1 activity record(s) imported

InChIKey

BYPASTJUAGHHBB-XCGXVIJNSA-N

SMILES

CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)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)[C@@H](C)O)C(C)C)C(C)C

Aliases

BDBM50230692 (preferred) Ac-Phe-Val-Arg-Val-His-Thr-Arg-Ser-Ser-Trp-Arg-Val-Pro-OH (source_name) BDBM50230692 (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:BDBM50230692	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50230692	Open	-	10.1021/jm9508853 PMID: 8667363
PubChem	CID171347859	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)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)[C@@H](C)O)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049046/BDB049046.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049046/BDB049046.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049046/BDB049046.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049046/BDB049046.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049046/BDB049046.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50230692	IC50	260 nM	Moderate	DOI: 10.1021/jm9508853 PMID: 8667363	1