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BDBM50627128

E3L063803

Internal ID: BDB063803

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB063803/BDB063803.sdf

Basic Properties

Compound ID

E3L063803

Internal ID

BDB063803

Molecular formula

C29H32F3N5O2

Molecular weight

539.602000

Exact mass

539.250810

XLogP

5.3658

TPSA

72.2800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

39 / 6

Activity summary

IC50 unknown 4.00000000 nM
3 activity record(s) imported

InChIKey

ITCYMXGHPXIVGP-SSOJOUAXSA-N

SMILES

C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O

Aliases

BDBM50627128 (preferred) 6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-2-[3-[(S)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM50627128 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13191	CBLB;RNF56;Nbla00127 E3 ubiquitin-protein ligase CBL-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50627128	medium ; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50627128	Open	-	10.1021/acsmedchemlett.3c00247; 10.7270/Q2G44VSH PMID: 37465298
PubChem	CID168262735	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063803/BDB063803.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063803/BDB063803.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063803/BDB063803.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063803/BDB063803.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063803/BDB063803.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50627128	IC50	4 nM	Very high	DOI: 10.1021/acsmedchemlett.3c00247 PMID: 37465298	1
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50627128	Kd	180 nM	Moderate	DOI: 10.7270/Q2G44VSH	1
Tyrosine-protein kinase Lck Q13191 E3 ligase component	BindingDB:BDBM50627128	IC50	260 nM	Moderate	DOI: 10.7270/Q2G44VSH	1