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BDBM50634789

E3L064516

Internal ID: BDB064516

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB064516/BDB064516.sdf

Basic Properties

Compound ID

E3L064516

Internal ID

BDB064516

Molecular formula

C68H100N8O13S

Molecular weight

1269.658000

Exact mass

1268.713056

XLogP

7.0194

TPSA

290.8000

HBA / HBD

17 / 6

Rotatable bonds

Heavy atoms / rings

90 / 8

Activity summary

Kd unknown 32400.00000000 nM
1 activity record(s) imported

InChIKey

BOESTBMERALAJF-AUVMKGOUSA-N

SMILES

Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1

Aliases

BDBM50634789 (preferred) BDBM50634789 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50634789	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50634789	Open	-	10.7270/Q2J67NHW PMID: 38581732

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064516/BDB064516.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064516/BDB064516.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064516/BDB064516.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064516/BDB064516.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064516/BDB064516.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50634789	Kd	32400 nM	Low	DOI: 10.7270/Q2J67NHW PMID: 38581732	1