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BDBM50260529

E3L050195

Internal ID: BDB050195

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB050195/BDB050195.sdf

Basic Properties

Compound ID

E3L050195

Internal ID

BDB050195

Molecular formula

C83H121N21O20S

Molecular weight

1765.075000

Exact mass

1763.881746

XLogP

-1.8286

TPSA

660.1800

HBA / HBD

21 / 25

Rotatable bonds

Heavy atoms / rings

125 / 6

Activity summary

Kd unknown 0.57000000 nM
5 activity record(s) imported

InChIKey

LVYIYYGXSDQMMQ-HMIZNXJWSA-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](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)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

BDBM50260529 (preferred) Ac-Leu-Trp-Tyr-Thr-Asp-Ile-Arg-Met-Ser-Trp-Arg-Val-Pro-OH (source_name) BDBM50260529 (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:BDBM50260529	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50260529	Open	-	10.1021/jm9508853; 10.1016/j.bmc.2017.07.037; 10.1021/acs.jmedchem.7b00313 PMID: 8667363; 28760529; 28471657
PubChem	CID137650966	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](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)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/BDB050195/BDB050195.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050195/BDB050195.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050195/BDB050195.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050195/BDB050195.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050195/BDB050195.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50260529	IC50	1 nM	Very high	DOI: 10.1016/j.bmc.2017.07.037 PMID: 28760529	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50260529	IC50	1 nM	Very high	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50260529	Kd	0.57 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00313 PMID: 28471657	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50260529	Kd	0.57 nM	Very high	DOI: 10.1021/jm9508853 PMID: 8667363	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM50260529	Kd	0.57 nM	Very high	DOI: 10.1016/j.bmc.2017.07.037 PMID: 28760529	1