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BDBM758287

E3L040334
Internal ID: BDB040334
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040334/BDB040334.sdf
Basic Properties
Compound ID
E3L040334
Internal ID
BDB040334
Molecular formula
C30H31F3N6O
Molecular weight
548.613000
Exact mass
548.251144
XLogP
5.4406
TPSA
86.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
GBIDRKRHZFNOOR-VTNQZFKNSA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@@H](C#N)C1
Aliases
BDBM758287 (preferred) BDBM758287 (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:BDBM758287 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758287 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)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/BDB040334/BDB040334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040334/BDB040334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040334/BDB040334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040334/BDB040334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040334/BDB040334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758287 IC50 15 nM High DOI: 10.7270/Q22N572G 1