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BDBM6863

E3L000077

Internal ID: BDB000077

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB000077/BDB000077.sdf

Basic Properties

Compound ID

E3L000077

Internal ID

BDB000077

Molecular formula

C26H24Cl2N6O4

Molecular weight

555.422000

Exact mass

554.123609

XLogP

4.6935

TPSA

104.3700

HBA / HBD

7 / 0

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 0.21000000 nM
5 activity record(s) imported

InChIKey

AGBSXNCBIWWLHD-UHFFFAOYSA-N

SMILES

COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1

Aliases

BDBM6863 (preferred) 5-(5-chloro-1-methyl-2-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM6863 (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:BDBM6863	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM6863	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM6863	Open	-	10.7270/Q2DV1Q2X; 10.7270/Q29P309G PMID: 34286973
PubChem	CID78146999	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000077/BDB000077.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000077/BDB000077.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000077/BDB000077.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000077/BDB000077.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000077/BDB000077.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM6863	IC50	0.21 nM	Very high	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM6863	IC50	0.318 nM	Very high	DOI: 10.7270/Q29P309G	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM6863	IC50	0.34 nM	Very high	DOI: 10.7270/Q29P309G	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM6863	IC50	3000 nM	Low	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM6863	IC50	0.21 nM	Very high	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1