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BDBM227069

E3L011004
Internal ID: BDB011004
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011004/BDB011004.sdf
Basic Properties
Compound ID
E3L011004
Internal ID
BDB011004
Molecular formula
C29H30F6N6O
Molecular weight
592.588000
Exact mass
592.238529
XLogP
6.3896
TPSA
61.0000
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
AFTWUEPYKOAGOB-SFBLDSMTSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](OC(F)(F)F)C5)c4)nc3c2)C1
Aliases
BDBM227069 (preferred) BDBM227069 (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:BDBM227069 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227069 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](OC(F)(F)F)C5)c4)nc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011004/BDB011004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011004/BDB011004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011004/BDB011004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011004/BDB011004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011004/BDB011004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227069 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1