E3Docker 2.0

RG7112

E3L066647

Internal ID: LIG001217

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

Dock with Q00987

Structure

/e3_file/ligand_db/generated/LIG001217/LIG001217.sdf

Basic Properties

Compound ID

E3L066647

Internal ID

LIG001217

Molecular formula

C38H48Cl2N4O4S

Molecular weight

727.799000

Exact mass

726.277332

XLogP

7.7549

TPSA

82.5200

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

49 / 5

Activity summary

Kd unknown 2.90000000 nM
6 activity record(s) imported

InChIKey

QBGKPEROWUKSBK-QPPIDDCLSA-N

SMILES

CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1

Aliases

RG7112 (preferred) BDBM50434287 (source_id) e3_ligand:11 (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:BDBM50434287	medium ; target=E3 ubiquitin-protein ligase Mdm2
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	direct_binder	e3_ligand	Yes	Yes	medium	e3_ligand:11	high MDM2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	11	Open	-
BindingDB	BDBM50434287	Open	-	10.1021/ml4000657; 10.1021/jm400487c; 10.1021/acs.jmedchem.9b01451; 10.7270/Q2V69PP3; 10.1021/jm401753e; 10.1021/acs.jmedchem.1c01524 PMID: 24900694; 23808545; 32142281; 35420431; 24456472; 34714078

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50434287	BDBM50434287	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	CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001217/LIG001217.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001217/LIG001217.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001217/LIG001217.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001217/LIG001217.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001217/LIG001217.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	IC50	18 nM	High	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	IC50	18 nM	High	DOI: 10.1021/jm400487c PMID: 23808545	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	IC50	18 nM	High	DOI: 10.1021/ml4000657 PMID: 24900694	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	IC50	18 nM	High	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	Kd	11 nM	High	DOI: 10.1021/acs.jmedchem.1c01524 PMID: 34714078	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50434287	Kd	2.9 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1