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BDBM758252

E3L040301
Internal ID: BDB040301
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040301/BDB040301.sdf
Basic Properties
Compound ID
E3L040301
Internal ID
BDB040301
Molecular formula
C32H35F5N6O
Molecular weight
614.663000
Exact mass
614.279251
XLogP
5.4299
TPSA
57.5000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
XXIGCWPUOXCVDS-MHZLTWQESA-N
SMILES
CN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)[C@H](C2CC2)C1
Aliases
BDBM758252 (preferred) BDBM758252 (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:BDBM758252 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758252 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)[C@H](C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040301/BDB040301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040301/BDB040301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040301/BDB040301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040301/BDB040301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040301/BDB040301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758252 IC50 94 nM High DOI: 10.7270/Q22N572G 1