E3Docker 2.0

BDBM710721

E3L035430

Internal ID: BDB035430

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB035430/BDB035430.sdf

Basic Properties

Compound ID

E3L035430

Internal ID

BDB035430

Molecular formula

C35H43F3N8O

Molecular weight

648.778000

Exact mass

648.351193

XLogP

5.7618

TPSA

82.4200

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

47 / 7

Activity summary

Kd unknown 3.70000000 nM
2 activity record(s) imported

InChIKey

ILGMYQYCPUUOPG-ANHUGMMASA-N

SMILES

CC1=C[C@@](c2cc(NC3CCC3)nc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1

Aliases

BDBM710721 (preferred) BDBM710721 (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:BDBM710721	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	BDBM710721	Open	-	10.7270/Q2G44VSH

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1=C[C@@](c2cc(NC3CCC3)nc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035430/BDB035430.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035430/BDB035430.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035430/BDB035430.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB035430/BDB035430.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB035430/BDB035430.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM710721	Kd	3.7 nM	Very high	DOI: 10.7270/Q2G44VSH	1
Tyrosine-protein kinase Lck Q13191 E3 ligase component	BindingDB:BDBM710721	IC50	14 nM	High	DOI: 10.7270/Q2G44VSH	1