< Back to small molecule database

BDBM723423

E3L036025
Internal ID: BDB036025
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036025/BDB036025.sdf
Basic Properties
Compound ID
E3L036025
Internal ID
BDB036025
Molecular formula
C30H32F5N5O2
Molecular weight
589.609000
Exact mass
589.247616
XLogP
5.5663
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
RXQWLYLIMBMCSD-OSKSLMEKSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM723423 (preferred) BDBM723423 (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:BDBM723423 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723423 Open - 10.7270/Q2251PQ1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036025/BDB036025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036025/BDB036025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036025/BDB036025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036025/BDB036025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036025/BDB036025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723423 IC50 <5 nM Very high DOI: 10.7270/Q2251PQ1 1