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BDBM718802

E3L035904
Internal ID: BDB035904
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035904/BDB035904.sdf
Basic Properties
Compound ID
E3L035904
Internal ID
BDB035904
Molecular formula
C30H33FN4O2
Molecular weight
500.618000
Exact mass
500.258755
XLogP
5.7842
TPSA
72.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IXFOYWOSPJFVRU-GGCACFJLSA-N
SMILES
Cc1c(F)c(CNC2(C)CCC2)cc2c(=O)c(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)coc12
Aliases
BDBM718802 (preferred) BDBM718802 (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:BDBM718802 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718802 Open - 10.7270/Q2FR0259
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(CNC2(C)CCC2)cc2c(=O)c(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035904/BDB035904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035904/BDB035904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035904/BDB035904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035904/BDB035904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035904/BDB035904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718802 IC50 12 nM High DOI: 10.7270/Q2FR0259 1