E3Docker 2.0

Spiro-oxindole, 1

E3L001330

Internal ID: BDB001330

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB001330/BDB001330.sdf

Basic Properties

Compound ID

E3L001330

Internal ID

BDB001330

Molecular formula

C25H29Cl2N3O2

Molecular weight

474.432000

Exact mass

473.163683

XLogP

4.8319

TPSA

61.4400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

Ki unknown 8.50000000 nM
4 activity record(s) imported

InChIKey

XTJVNDMNVIYGHY-QDMVCWPOSA-N

SMILES

CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1

Aliases

BDBM31196 (preferred) Spiro-oxindole, 1 (source_name) BDBM31196 (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:BDBM31196	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM31196	Open	-	10.1021/jm051122a; 10.1021/jm060023+; 10.1016/j.ejmech.2019.05.018 PMID: 16759082; 16789731; 31100649
PubChem	CID11351960	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001330/BDB001330.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001330/BDB001330.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001330/BDB001330.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001330/BDB001330.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001330/BDB001330.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31196	Ki	8500 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31196	Ki	8.5 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31196	Ki	86 nM	High	DOI: 10.1021/jm060023+ PMID: 16789731	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31196	Ki	86 nM	High	DOI: 10.1021/jm051122a PMID: 16759082	1