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BDBM585813

E3L029313
Internal ID: BDB029313
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029313/BDB029313.sdf
Basic Properties
Compound ID
E3L029313
Internal ID
BDB029313
Molecular formula
C33H30F3N7O
Molecular weight
597.645000
Exact mass
597.246393
XLogP
5.3617
TPSA
90.9400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
RXRAESPINDMKAX-LWRMHNEGSA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCc6ncccc6C5)cc4C(F)(F)F)C3=O)c2)C[C@H](C#N)C1
Aliases
BDBM585813 (preferred) BDBM585813 (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:BDBM585813 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585813 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(CN5CCc6ncccc6C5)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/BDB029313/BDB029313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029313/BDB029313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029313/BDB029313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029313/BDB029313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029313/BDB029313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585813 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1