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BDBM50339172

E3L053039

Internal ID: BDB053039

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB053039/BDB053039.sdf

Basic Properties

Compound ID

E3L053039

Internal ID

BDB053039

Molecular formula

C93H136N26O21

Molecular weight

1954.272000

Exact mass

1953.037335

XLogP

-3.7968

TPSA

761.7800

HBA / HBD

25 / 27

Rotatable bonds

Heavy atoms / rings

140 / 6

Activity summary

IC50 unknown 2300.00000000 nM
2 activity record(s) imported

InChIKey

WGRYFAPXRJOIIN-BNTDFRGASA-N

SMILES

COc1ccc(N2N=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O)CC2C(N)=O)cc1

Aliases

BDBM50339172 (preferred) BDBM50339172 (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:BDBM50339172	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50339172	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50339172	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	COc1ccc(N2N=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O)CC2C(N)=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053039/BDB053039.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053039/BDB053039.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053039/BDB053039.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053039/BDB053039.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053039/BDB053039.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50339172	IC50	2300 nM	Low	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50339172	IC50	34000 nM	Low	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1