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BDBM775034

E3L041607
Internal ID: BDB041607
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041607/BDB041607.sdf
Basic Properties
Compound ID
E3L041607
Internal ID
BDB041607
Molecular formula
C30H37N5OS
Molecular weight
515.727000
Exact mass
515.271882
XLogP
5.6453
TPSA
54.2600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
HMIRCKMQNHNQPO-FNFPNEPISA-N
SMILES
CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(c1cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c1)C2=O
Aliases
BDBM775034 (preferred) BDBM775034 (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:BDBM775034 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775034 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(c1cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041607/BDB041607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041607/BDB041607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041607/BDB041607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041607/BDB041607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041607/BDB041607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775034 IC50 3 nM Very high DOI: 10.7270/Q26D5ZSD 1