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BDBM775038

E3L041611
Internal ID: BDB041611
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041611/BDB041611.sdf
Basic Properties
Compound ID
E3L041611
Internal ID
BDB041611
Molecular formula
C31H41N7OS
Molecular weight
559.784000
Exact mass
559.309330
XLogP
5.4721
TPSA
79.1800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
RTEMMMBGADBTCV-VAKBQEFHSA-N
SMILES
CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(SC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1
Aliases
BDBM775038 (preferred) BDBM775038 (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:BDBM775038 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775038 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(SC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041611/BDB041611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041611/BDB041611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041611/BDB041611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041611/BDB041611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041611/BDB041611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775038 IC50 3 nM Very high DOI: 10.7270/Q26D5ZSD 1