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BDBM585817

E3L029317
Internal ID: BDB029317
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029317/BDB029317.sdf
Basic Properties
Compound ID
E3L029317
Internal ID
BDB029317
Molecular formula
C31H31F5N6O
Molecular weight
598.620000
Exact mass
598.247951
XLogP
6.0280
TPSA
78.0500
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
CNDSSSOUMSCYDB-JKEAYDLMSA-N
SMILES
CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(Cc4nncn4C)C[C@@H](C#N)C3)c1)C2=O)C1CCC(F)(F)C1
Aliases
BDBM585817 (preferred) BDBM585817 (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:BDBM585817 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585817 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(Cc4nncn4C)C[C@@H](C#N)C3)c1)C2=O)C1CCC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029317/BDB029317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029317/BDB029317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029317/BDB029317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029317/BDB029317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029317/BDB029317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585817 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1