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BDBM239117

E3L011643

Internal ID: BDB011643

Activity data available Local docking-ready structure

Dock with Q9HCE7

Structure

/e3_file/ligand_db/generated/BDB011643/BDB011643.sdf

Basic Properties

Compound ID

E3L011643

Internal ID

BDB011643

Molecular formula

C22H32N4O4

Molecular weight

416.522000

Exact mass

416.242356

XLogP

4.0367

TPSA

91.2900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

IC50 unknown 1.40000000 nM
5 activity record(s) imported

InChIKey

SUECNHKSTARKJF-UHFFFAOYSA-N

SMILES

Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC(C)CO1

Aliases

BDBM239117 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-(5-methyloxan-2-yl)-1,2-oxazole-3-carboxamide (source_name) BDBM239117 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9HCE7	SMURF1;KIAA1625 E3 ubiquitin-protein ligase SMURF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM239117	medium ; target=E3 ubiquitin-protein ligase SMURF1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM239117	Open	-	10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem	CID118511070	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC(C)CO1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011643/BDB011643.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011643/BDB011643.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011643/BDB011643.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011643/BDB011643.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011643/BDB011643.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239117	IC50	570 nM	Moderate	DOI: 10.7270/Q28054Q2	1
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239117	IC50	570 nM	Moderate	DOI: 10.7270/Q22V2F1F	1
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239117	IC50	420 nM	Moderate	DOI: 10.7270/Q28054Q2	1
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239117	IC50	5100 nM	Low	DOI: 10.7270/Q28054Q2	1
E3 ubiquitin-protein ligase SMURF1 Q9HCE7 E3 ligase component	BindingDB:BDBM239117	IC50	1.4 nM	Very high	DOI: 10.7270/Q28054Q2	1