E3Docker 2.0

Navtemadlin

E3L056644

Internal ID: BDB056644

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB056644/BDB056644.sdf

Basic Properties

Compound ID

E3L056644

Internal ID

BDB056644

Molecular formula

C28H35Cl2NO5S

Molecular weight

568.563000

Exact mass

567.161300

XLogP

6.3794

TPSA

91.7500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

Kd unknown 0.03800000 nM
11 activity record(s) imported

InChIKey

DRLCSJFKKILATL-YWCVFVGNSA-N

SMILES

CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM50448947 (preferred) Navtemadlin (source_name) BDBM50448947 (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:BDBM50448947	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50448947	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448947	Open	-	10.7270/Q2V69PP3; 10.7270/Q20P1232; 10.7270/Q2223093; 10.1021/jm501550p; 10.1021/jm401753e; 10.1016/j.ejmech.2019.05.046; 10.7270/Q29022M2 PMID: 35420431; 25384157; 24456472; 31128449
PubChem	CID58573469	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056644/BDB056644.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056644/BDB056644.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056644/BDB056644.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056644/BDB056644.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056644/BDB056644.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	0.6 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	0.63 nM	Very high	DOI: 10.1021/jm501550p PMID: 25384157	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	47 nM	High	DOI: 10.1021/jm501550p PMID: 25384157	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	0.7 nM	Very high	DOI: 10.7270/Q2223093	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.046 PMID: 31128449	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	1 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	IC50	1 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	Kd	0.045 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	Kd	0.045 nM	Very high	DOI: 10.1021/jm501550p PMID: 25384157	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448947	Kd	0.038 nM	Very high	DOI: 10.1021/jm501550p PMID: 25384157	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50448947	IC50	>10000 nM	Low	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1