E3Docker 2.0

US11236047, Example 69

E3L023448

Internal ID: BDB023448

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB023448/BDB023448.sdf

Basic Properties

Compound ID

E3L023448

Internal ID

BDB023448

Molecular formula

C34H38Cl2FN3O6S

Molecular weight

706.664000

Exact mass

705.184241

XLogP

4.6535

TPSA

99.6200

HBA / HBD

8 / 1

Rotatable bonds

Heavy atoms / rings

47 / 6

Activity summary

IC50 unknown 0.70000000 nM
6 activity record(s) imported

InChIKey

GEZPZMXREXHEJZ-FNHRJEOVSA-N

SMILES

CN1CCN(CC(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(O[C@H]2CCOC2)c2ccc(Cl)cc2)CC1

Aliases

BDBM535238 (preferred) US11236047, Example 69 (source_name) BDBM535238 (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:BDBM535238	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM535238	Open	-	10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem	CID135281717	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN(CC(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(O[C@H]2CCOC2)c2ccc(Cl)cc2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023448/BDB023448.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023448/BDB023448.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023448/BDB023448.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023448/BDB023448.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023448/BDB023448.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	8.1 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	5.7 nM	Very high	DOI: 10.7270/Q2FJ2MZX	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	3.2 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	0.7 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	5.7 nM	Very high	DOI: 10.7270/Q2XD14WT	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM535238	IC50	0.7 nM	Very high	DOI: 10.7270/Q2FJ2MZX	1