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BDBM758059

E3L040112
Internal ID: BDB040112
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040112/BDB040112.sdf
Basic Properties
Compound ID
E3L040112
Internal ID
BDB040112
Molecular formula
C32H37F5N6O
Molecular weight
616.679000
Exact mass
616.294901
XLogP
5.6759
TPSA
57.5000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
PNTWAJCJCOHAEM-HHHXNRCGSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(F)(F)C3)c1)C2=O
Aliases
BDBM758059 (preferred) BDBM758059 (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:BDBM758059 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758059 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(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(F)(F)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040112/BDB040112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040112/BDB040112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040112/BDB040112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040112/BDB040112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040112/BDB040112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758059 IC50 54 nM High DOI: 10.7270/Q22N572G 1