E3Docker 2.0

< Back to small molecule database

BDBM143333

E3L006109

Internal ID: BDB006109

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB006109/BDB006109.sdf

Basic Properties

Compound ID

E3L006109

Internal ID

BDB006109

Molecular formula

C27H23Cl2FN4O

Molecular weight

509.412000

Exact mass

508.123295

XLogP

6.9539

TPSA

51.0200

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 unknown 6.50700000 nM
5 activity record(s) imported

InChIKey

OPXLDTUTDCQLID-UHFFFAOYSA-N

SMILES

Cc1cc(Cl)ccc1C1c2c(nn(Cc3ccccn3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F

Aliases

BDBM143333 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143333 (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:BDBM143333	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM143333	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM143333	Open	-	10.7270/Q2K35SC8; 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem	CID71585475	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Cl)ccc1C1c2c(nn(Cc3ccccn3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006109/BDB006109.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006109/BDB006109.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006109/BDB006109.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006109/BDB006109.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006109/BDB006109.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM143333	IC50	6.507 nM	Very high	DOI: 10.7270/Q2K35SC8	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM143333	IC50	7.8 nM	Very high	DOI: 10.7270/Q2K35SC8	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM143333	IC50	7800 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM143333	IC50	4160 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM143333	IC50	4156 nM	Low	DOI: 10.7270/Q2K35SC8	1