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BDBM50253145

E3L049981

Internal ID: BDB049981

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049981/BDB049981.sdf

Basic Properties

Compound ID

E3L049981

Internal ID

BDB049981

Molecular formula

C105H24N42O30

Molecular weight

2353.611000

Exact mass

2352.164347

XLogP

-24.1804

TPSA

1253.0700

HBA / HBD

29 / 0

Rotatable bonds

Heavy atoms / rings

177 / 1

Activity summary

Ki unknown 4400.00000000 nM
4 activity record(s) imported

InChIKey

IJARULFXMRRZRY-FKXNDIMNSA-N

SMILES

[C][C][C@H]([C])[C@H]([N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C]([C])[C])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C@@H]([N])[C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][C]C([O])=O)C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C]C([O])=O)C(=O)[N][C@@H]([C]([C])[C])C([O])=O

Aliases

BDBM50253145 (preferred) BDBM50253145 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P78352	DLG4;PSD95 Disks large homolog 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50253145	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50253145	Open	-	10.1021/jm800836w; 10.1021/jm1013924 PMID: 18811137; 21322614

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	[C][C][C@H]([C])[C@H]([N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C]([C])[C])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C@@H]([N])[C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][C]C([O])=O)C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C]C([O])=O)C(=O)[N][C@@H]([C]([C])[C])C([O])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049981/BDB049981.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049981/BDB049981.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049981/BDB049981.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049981/BDB049981.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049981/BDB049981.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253145	Ki	14000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253145	Ki	4400 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253145	Ki	9800 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253145	Ki	4400 nM	Low	DOI: 10.1021/jm1013924 PMID: 21322614	1