< Back to small molecule database

BDBM710832

E3L035540
Internal ID: BDB035540
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035540/BDB035540.sdf
Basic Properties
Compound ID
E3L035540
Internal ID
BDB035540
Molecular formula
C23H21F3N4O2
Molecular weight
442.441000
Exact mass
442.161661
XLogP
4.0892
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 5200.00000000 nM
2 activity record(s) imported
InChIKey
HWFJEYYGSBPHKJ-MIRVZWSXSA-N
SMILES
CO[C@H]1C[C@@](c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710832 (preferred) BDBM710832 (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:BDBM710832 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 BDBM710832 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@@](c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035540/BDB035540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035540/BDB035540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035540/BDB035540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035540/BDB035540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035540/BDB035540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710832 Kd 5200 nM Low DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710832 IC50 7800 nM Low DOI: 10.7270/Q2G44VSH 1