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BDBM718769

E3L035871
Internal ID: BDB035871
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035871/BDB035871.sdf
Basic Properties
Compound ID
E3L035871
Internal ID
BDB035871
Molecular formula
C30H33F3N6O
Molecular weight
550.629000
Exact mass
550.266794
XLogP
5.4567
TPSA
68.3200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
WDFOPWTYGWLKBR-QWQFASRJSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1
Aliases
BDBM718769 (preferred) BDBM718769 (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:BDBM718769 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718769 Open - 10.7270/Q2FR0259
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035871/BDB035871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035871/BDB035871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035871/BDB035871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035871/BDB035871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035871/BDB035871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718769 IC50 27 nM High DOI: 10.7270/Q2FR0259 1