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US20260008770, Example 113

E3L011025
Internal ID: BDB011025
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011025/BDB011025.sdf
Basic Properties
Compound ID
E3L011025
Internal ID
BDB011025
Molecular formula
C29H30F5N7O
Molecular weight
588.603102
Exact mass
588.249476
XLogP
5.7340
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
ZJBMVKPHFUGRKY-KGNWANMCSA-N
SMILES
[2H]c1nnc(C2(c3ccnc(-n4cnc5c(C(F)(F)F)cc(CN6CCC[C@H](C)C6)cc5c4=O)c3)CC(C)C2)n1C(F)F
Aliases
BDBM227090 (preferred) US20260008770, Example 113 (source_name) BDBM227090 (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:BDBM227090 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227090 Open - 10.7270/Q2377FJ5
PubChem CID178290443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]c1nnc(C2(c3ccnc(-n4cnc5c(C(F)(F)F)cc(CN6CCC[C@H](C)C6)cc5c4=O)c3)CC(C)C2)n1C(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011025/BDB011025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011025/BDB011025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011025/BDB011025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011025/BDB011025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011025/BDB011025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227090 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1