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BDBM774960

E3L041533
Internal ID: BDB041533
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041533/BDB041533.sdf
Basic Properties
Compound ID
E3L041533
Internal ID
BDB041533
Molecular formula
C31H35F3N6O4S
Molecular weight
644.720000
Exact mass
644.239259
XLogP
4.6987
TPSA
113.6800
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ATPBCCZYTMNKEZ-IBGZPJMESA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(SCCC(=O)O)n2)C3=O)C1
Aliases
BDBM774960 (preferred) BDBM774960 (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:BDBM774960 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774960 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(SCCC(=O)O)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041533/BDB041533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041533/BDB041533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041533/BDB041533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041533/BDB041533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041533/BDB041533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774960 IC50 550 nM Moderate DOI: 10.7270/Q26D5ZSD 1