E3Docker 2.0

US10544132, Example 1

E3L017844

Internal ID: BDB017844

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB017844/BDB017844.sdf

Basic Properties

Compound ID

E3L017844

Internal ID

BDB017844

Molecular formula

C29H29Cl2NO4

Molecular weight

526.460000

Exact mass

525.147364

XLogP

5.8670

TPSA

70.0000

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 2.00000000 nM
9 activity record(s) imported

InChIKey

KWVOGOFTJBHEAY-GDLZYMKVSA-N

SMILES

CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1

Aliases

BDBM427023 (preferred) US10544132, Example 1 (source_name) BDBM427023 (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:BDBM427023	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM427023	Open	-	10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem	CID135281635	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017844/BDB017844.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017844/BDB017844.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017844/BDB017844.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017844/BDB017844.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017844/BDB017844.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	7.3 nM	Very high	DOI: 10.7270/Q27H1N06	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	18 nM	High	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	7.3 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	12 nM	High	DOI: 10.7270/Q2154M5V	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	7.3 nM	Very high	DOI: 10.7270/Q2154M5V	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	12 nM	High	DOI: 10.7270/Q2FJ2MZX	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	12 nM	High	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	2 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM427023	IC50	12 nM	High	DOI: 10.7270/Q27H1N06	1