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BDBM50339166

E3L053033

Internal ID: BDB053033

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB053033/BDB053033.sdf

Basic Properties

Compound ID

E3L053033

Internal ID

BDB053033

Molecular formula

C89H121N23O20

Molecular weight

1833.088000

Exact mass

1831.915823

XLogP

-1.6121

TPSA

651.5700

HBA / HBD

24 / 21

Rotatable bonds

Heavy atoms / rings

132 / 7

Activity summary

IC50 unknown 6.20000000 nM
2 activity record(s) imported

InChIKey

DNNRLXNYLTYSJN-VHAXCVKWSA-N

SMILES

C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O

Aliases

BDBM50339166 (preferred) BDBM50339166 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50339166	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50339166	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50339166	Open	-	10.1016/j.bmcl.2011.01.004 PMID: 21277201

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053033/BDB053033.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053033/BDB053033.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053033/BDB053033.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053033/BDB053033.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053033/BDB053033.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50339166	IC50	6.2 nM	Very high	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50339166	IC50	340 nM	Moderate	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1