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BDBM758139

E3L040189
Internal ID: BDB040189
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040189/BDB040189.sdf
Basic Properties
Compound ID
E3L040189
Internal ID
BDB040189
Molecular formula
C33H38F3N9O
Molecular weight
633.723000
Exact mass
633.315141
XLogP
5.4315
TPSA
105.7900
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
IKCFGLHPMPOJAS-UHFFFAOYSA-N
SMILES
Cn1cnc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)c1
Aliases
BDBM758139 (preferred) BDBM758139 (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:BDBM758139 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758139 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040189/BDB040189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040189/BDB040189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040189/BDB040189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040189/BDB040189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040189/BDB040189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758139 IC50 21 nM High DOI: 10.7270/Q22N572G 1