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BDBM774969

E3L041542
Internal ID: BDB041542
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041542/BDB041542.sdf
Basic Properties
Compound ID
E3L041542
Internal ID
BDB041542
Molecular formula
C31H38F3N7O2S
Molecular weight
629.753000
Exact mass
629.275979
XLogP
4.9068
TPSA
88.4100
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VJDQLPFFEXMCLE-UHFFFAOYSA-N
SMILES
CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(CSC)CC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM774969 (preferred) BDBM774969 (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:BDBM774969 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774969 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(CSC)CC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041542/BDB041542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041542/BDB041542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041542/BDB041542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041542/BDB041542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041542/BDB041542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774969 IC50 550 nM Moderate DOI: 10.7270/Q26D5ZSD 1