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BDBM50453710

E3L056852

Internal ID: BDB056852

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056852/BDB056852.sdf

Basic Properties

Compound ID

E3L056852

Internal ID

BDB056852

Molecular formula

C80H120BrN23O26

Molecular weight

1899.879000

Exact mass

1897.795823

XLogP

-8.3167

TPSA

807.8500

HBA / HBD

25 / 28

Rotatable bonds

Heavy atoms / rings

130 / 3

Activity summary

Ki unknown 8200.00000000 nM
2 activity record(s) imported

InChIKey

YDGJKUQVMSCKTE-FOIHEVJBSA-N

SMILES

CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C

Aliases

BDBM50453710 (preferred) H-D-Asp-D-aThr-D-Trp-Aib-D-Ala-D-Leu-D-Val-D-Glu-D-Asp-D-Leu-D-Asn-Gly-Gly-Gly-Ser-Phe(4-Br)-Arg-NH2 (source_name) BDBM50453710 (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:BDBM50453710	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50453710	Open	-	10.1016/j.bmcl.2018.01.001 PMID: 29326019
PubChem	CID145975898	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056852/BDB056852.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056852/BDB056852.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056852/BDB056852.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056852/BDB056852.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056852/BDB056852.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50453710	IC50	13700 nM	Low	DOI: 10.1016/j.bmcl.2018.01.001 PMID: 29326019	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50453710	Ki	8200 nM	Low	DOI: 10.1016/j.bmcl.2018.01.001 PMID: 29326019	1