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BDBM50230693

E3L049047

Internal ID: BDB049047

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB049047/BDB049047.sdf

Basic Properties

Compound ID

E3L049047

Internal ID

BDB049047

Molecular formula

C80H115N21O21S2

Molecular weight

1771.060000

Exact mass

1769.801782

XLogP

-2.5140

TPSA

686.0400

HBA / HBD

22 / 26

Rotatable bonds

Heavy atoms / rings

124 / 5

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

NXMVDCUVCHPNFZ-YYZLBNHFSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)O

Aliases

BDBM50230693 (preferred) Ac-Gly-Val-Trp-Tyr-Thr-Asp-Ile-Arg-Met-Arg-Asp-Trp-Met-OH (source_name) BDBM50230693 (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:BDBM50230693	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50230693	Open	-	10.1021/jm9508853 PMID: 8667363
PubChem	CID171342381	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049047/BDB049047.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049047/BDB049047.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049047/BDB049047.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049047/BDB049047.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049047/BDB049047.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50230693	IC50	32 nM	High	DOI: 10.1021/jm9508853 PMID: 8667363	1