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BDBM50605103

E3L062650

Internal ID: BDB062650

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB062650/BDB062650.sdf

Basic Properties

Compound ID

E3L062650

Internal ID

BDB062650

Molecular formula

C28H27Cl2N5O3

Molecular weight

552.462000

Exact mass

551.149095

XLogP

6.5514

TPSA

82.3700

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 9.00000000 nM
2 activity record(s) imported

InChIKey

PYBJKPRTJDONOS-HJPURHCSSA-N

SMILES

COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1

Aliases

BDBM50605103 (preferred) (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM50605103 (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:BDBM50605103	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50605103	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50605103	Open	-	10.7270/Q2V69PP3 PMID: 35420431
PubChem	CID138753250	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062650/BDB062650.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062650/BDB062650.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062650/BDB062650.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062650/BDB062650.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062650/BDB062650.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50605103	IC50	9 nM	Very high	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50605103	IC50	580 nM	Moderate	DOI: 10.7270/Q2V69PP3 PMID: 35420431	1