< Back to small molecule database

BDBM747388

E3L038380
Internal ID: BDB038380
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038380/BDB038380.sdf
Basic Properties
Compound ID
E3L038380
Internal ID
BDB038380
Molecular formula
C30H28F3N5O2
Molecular weight
547.581000
Exact mass
547.219510
XLogP
5.5490
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
QZPAKMQGSMYDQG-IBGZPJMESA-N
SMILES
C[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4ccccc4-c4nncn4C)c2)C3=O)CCO1
Aliases
BDBM747388 (preferred) 6-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747388 (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:BDBM747388 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747388 Open - 10.7270/Q279498Q
PubChem CID165411087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4ccccc4-c4nncn4C)c2)C3=O)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038380/BDB038380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038380/BDB038380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038380/BDB038380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038380/BDB038380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038380/BDB038380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747388 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1