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BDBM585827

E3L029327
Internal ID: BDB029327
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029327/BDB029327.sdf
Basic Properties
Compound ID
E3L029327
Internal ID
BDB029327
Molecular formula
C32H35F2N7O
Molecular weight
571.676000
Exact mass
571.287115
XLogP
5.1391
TPSA
90.9400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
OGCQDXFQTNCAPA-PAZSBGSYSA-N
SMILES
C[C@@H]1CN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc([C@]4(Cc5nncn5C)C[C@@H](C#N)C4)c2)C3=O)CCC1(F)F
Aliases
BDBM585827 (preferred) BDBM585827 (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:BDBM585827 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585827 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc([C@]4(Cc5nncn5C)C[C@@H](C#N)C4)c2)C3=O)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029327/BDB029327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029327/BDB029327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029327/BDB029327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029327/BDB029327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029327/BDB029327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585827 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1