< Back to small molecule database

US20260008770, Example 117

E3L011029
Internal ID: BDB011029
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011029/BDB011029.sdf
Basic Properties
Compound ID
E3L011029
Internal ID
BDB011029
Molecular formula
C30H32F5N7O2
Molecular weight
617.623000
Exact mass
617.253764
XLogP
5.4773
TPSA
90.9600
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
HNUBSIFTMCDRBL-XNSWBKEBSA-N
SMILES
CC1CC(c2cc(OC(F)F)nc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1
Aliases
BDBM227094 (preferred) US20260008770, Example 117 (source_name) BDBM227094 (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:BDBM227094 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227094 Open - 10.7270/Q2377FJ5
PubChem CID178290447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cc(OC(F)F)nc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011029/BDB011029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011029/BDB011029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011029/BDB011029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011029/BDB011029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011029/BDB011029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227094 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1