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BDBM747738

E3L038730
Internal ID: BDB038730
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038730/BDB038730.sdf
Basic Properties
Compound ID
E3L038730
Internal ID
BDB038730
Molecular formula
C31H27F4N7O2
Molecular weight
605.596000
Exact mass
605.216236
XLogP
5.2596
TPSA
108.9600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
YKVIYFXPVICPTO-UHFFFAOYSA-N
SMILES
COCC(NCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C(F)(F)F
Aliases
BDBM747738 (preferred) BDBM747738 (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:BDBM747738 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747738 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(NCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038730/BDB038730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038730/BDB038730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038730/BDB038730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038730/BDB038730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038730/BDB038730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747738 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1