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BDBM758004

E3L040057
Internal ID: BDB040057
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040057/BDB040057.sdf
Basic Properties
Compound ID
E3L040057
Internal ID
BDB040057
Molecular formula
C28H27F4N5O4S
Molecular weight
605.614000
Exact mass
605.171988
XLogP
3.2035
TPSA
97.6300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
BBJZBRMKCLMNSC-HSZRJFAPSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CS(=O)(=O)C6)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758004 (preferred) BDBM758004 (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:BDBM758004 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758004 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CS(=O)(=O)C6)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040057/BDB040057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040057/BDB040057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040057/BDB040057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040057/BDB040057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040057/BDB040057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758004 IC50 170 nM Moderate DOI: 10.7270/Q22N572G 1