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BDBM227084

E3L011019
Internal ID: BDB011019
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011019/BDB011019.sdf
Basic Properties
Compound ID
E3L011019
Internal ID
BDB011019
Molecular formula
C31H33F4N7O
Molecular weight
595.645000
Exact mass
595.268272
XLogP
5.8161
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
ODISKKCTZKFERN-XYSIDCHVSA-N
SMILES
C=C(F)c1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(-n2cnc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1
Aliases
BDBM227084 (preferred) BDBM227084 (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:BDBM227084 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227084 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(F)c1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(-n2cnc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011019/BDB011019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011019/BDB011019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011019/BDB011019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011019/BDB011019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011019/BDB011019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227084 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1