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BDBM585814

E3L029314
Internal ID: BDB029314
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029314/BDB029314.sdf
Basic Properties
Compound ID
E3L029314
Internal ID
BDB029314
Molecular formula
C30H31F3N6O2
Molecular weight
564.612000
Exact mass
564.246059
XLogP
4.6307
TPSA
87.2800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
KMTOWTCSQKVHOQ-CNZDGBQKSA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCCOCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](C#N)C1
Aliases
BDBM585814 (preferred) BDBM585814 (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:BDBM585814 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585814 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCCOCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029314/BDB029314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029314/BDB029314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029314/BDB029314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029314/BDB029314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029314/BDB029314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585814 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1