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BDBM757932

E3L039989
Internal ID: BDB039989
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039989/BDB039989.sdf
Basic Properties
Compound ID
E3L039989
Internal ID
BDB039989
Molecular formula
C29H26F5N7O
Molecular weight
583.565000
Exact mass
583.211900
XLogP
5.1428
TPSA
82.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
SAFFLORYQVABDE-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6c[nH]nc6C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
Aliases
BDBM757932 (preferred) BDBM757932 (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:BDBM757932 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757932 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6c[nH]nc6C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039989/BDB039989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039989/BDB039989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039989/BDB039989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039989/BDB039989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039989/BDB039989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757932 IC50 26 nM High DOI: 10.7270/Q22N572G 1