< Back to small molecule database

BDBM747563

E3L038555
Internal ID: BDB038555
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038555/BDB038555.sdf
Basic Properties
Compound ID
E3L038555
Internal ID
BDB038555
Molecular formula
C35H36F3N5O4
Molecular weight
647.698000
Exact mass
647.271939
XLogP
7.2444
TPSA
89.7900
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
JJVXYPFUKBSUPC-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(COC4CCN(C(=O)OC(C)(C)C)CC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747563 (preferred) tert-butyl 4-[[2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]piperidine-1-carboxylate (source_name) BDBM747563 (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:BDBM747563 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747563 Open - 10.7270/Q279498Q
PubChem CID165411067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(COC4CCN(C(=O)OC(C)(C)C)CC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038555/BDB038555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038555/BDB038555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038555/BDB038555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038555/BDB038555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038555/BDB038555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747563 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1