< Back to small molecule database

BDBM775011

E3L041584
Internal ID: BDB041584
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041584/BDB041584.sdf
Basic Properties
Compound ID
E3L041584
Internal ID
BDB041584
Molecular formula
C30H36N6O4S
Molecular weight
576.723000
Exact mass
576.251875
XLogP
3.9233
TPSA
113.6800
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PTEUPXGRHSSIAE-IBGZPJMESA-N
SMILES
CCSc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(C(=O)O)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1
Aliases
BDBM775011 (preferred) BDBM775011 (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:BDBM775011 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775011 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(C(=O)O)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041584/BDB041584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041584/BDB041584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041584/BDB041584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041584/BDB041584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041584/BDB041584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775011 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1