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Ksg-yeklssiesdv

E3L049979

Internal ID: BDB049979

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049979/BDB049979.sdf

Basic Properties

Compound ID

E3L049979

Internal ID

BDB049979

Molecular formula

C66H108N16O26

Molecular weight

1541.676000

Exact mass

1540.762068

XLogP

-8.5399

TPSA

706.7100

HBA / HBD

25 / 25

Rotatable bonds

Heavy atoms / rings

108 / 1

Activity summary

Ki unknown 4100.00000000 nM
3 activity record(s) imported

InChIKey

OYOJPGJCPOXGEB-QBAAMSOUSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C

Aliases

BDBM50253143 (preferred) Ksg-yeklssiesdv (source_name) BDBM50253143 (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:BDBM50253143	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50253143	Open	-	10.1021/jm800836w PMID: 18811137
PubChem	CID44568937	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](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049979/BDB049979.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049979/BDB049979.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049979/BDB049979.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049979/BDB049979.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049979/BDB049979.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253143	Ki	18000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253143	Ki	7000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253143	Ki	4100 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1