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BDBM757926

E3L039983
Internal ID: BDB039983
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039983/BDB039983.sdf
Basic Properties
Compound ID
E3L039983
Internal ID
BDB039983
Molecular formula
C23H20F4N4O
Molecular weight
444.432000
Exact mass
444.157324
XLogP
4.6067
TPSA
51.0200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
OIVKKYZRXDVPHI-FVUUGDKNSA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C[C@@H](F)C1
Aliases
BDBM757926 (preferred) BDBM757926 (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:BDBM757926 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757926 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C[C@@H](F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039983/BDB039983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039983/BDB039983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039983/BDB039983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039983/BDB039983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039983/BDB039983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757926 IC50 170 nM Moderate DOI: 10.7270/Q22N572G 1