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BDBM758225

E3L040274
Internal ID: BDB040274
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040274/BDB040274.sdf
Basic Properties
Compound ID
E3L040274
Internal ID
BDB040274
Molecular formula
C31H36F4N6O2
Molecular weight
600.661000
Exact mass
600.283587
XLogP
4.7451
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
WIWPSCIHQQGUHP-SVBPBHIXSA-N
SMILES
CC(C)[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@@H](F)c5nncn5C)COC4)c2)C3=O)CCN1C
Aliases
BDBM758225 (preferred) BDBM758225 (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:BDBM758225 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758225 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@@H](F)c5nncn5C)COC4)c2)C3=O)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040274/BDB040274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040274/BDB040274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040274/BDB040274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040274/BDB040274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040274/BDB040274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758225 IC50 75 nM High DOI: 10.7270/Q22N572G 1