E3Docker 2.0

RG7388

E3L066891

Internal ID: LIG001461

E3-ligand related Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/LIG001461/LIG001461.sdf

Basic Properties

Compound ID

E3L066891

Internal ID

LIG001461

Molecular formula

C31H29Cl2F2N3O4

Molecular weight

616.492000

Exact mass

615.150318

XLogP

6.9389

TPSA

111.4500

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

Kd unknown 0.15000000 nM
6 activity record(s) imported

InChIKey

TVTXCJFHQKSQQM-LJQIRTBHSA-N

SMILES

COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Aliases

RG7388 (preferred) BDBM50437206 (source_id) e3_ligand:10 (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:BDBM50437206	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50437206	medium ; target=E3 ubiquitin-protein ligase Mdm2
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	direct_binder	e3_ligand	Yes	Yes	medium	e3_ligand:10	high MDM2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	10	Open	-
BindingDB	BDBM50437206	Open	-	10.7270/Q2DV1Q2X; 10.7270/Q2223093; 10.1021/jm400487c; 10.1016/j.ejmech.2019.05.046; 10.1021/jm401753e; 10.1021/acs.jmedchem.1c01524 PMID: 34286973; 23808545; 31128449; 24456472; 34714078

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50437206	BDBM50437206	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001461/LIG001461.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001461/LIG001461.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001461/LIG001461.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001461/LIG001461.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001461/LIG001461.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50437206	IC50	6 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.046 PMID: 31128449	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50437206	IC50	0.4 nM	Very high	DOI: 10.7270/Q2223093	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50437206	IC50	6 nM	Very high	DOI: 10.1021/jm400487c PMID: 23808545	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50437206	Kd	0.15 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50437206	Kd	9.8 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01524 PMID: 34714078	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50437206	Kd	<100 nM	High	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1