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US20260008770, Example 51

E3L010963
Internal ID: BDB010963
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010963/BDB010963.sdf
Basic Properties
Compound ID
E3L010963
Internal ID
BDB010963
Molecular formula
C31H33F3N6
Molecular weight
546.641000
Exact mass
546.271880
XLogP
6.1020
TPSA
51.7700
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
GWVKCMQHMMFGAS-UGBVZGCJSA-N
SMILES
C#Cc1cc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3n2)cc(C2(c3nncn3C)CC(C)C2)c1
Aliases
BDBM227028 (preferred) US20260008770, Example 51 (source_name) BDBM227028 (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:BDBM227028 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227028 Open - 10.7270/Q2377FJ5
PubChem CID178290388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3n2)cc(C2(c3nncn3C)CC(C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010963/BDB010963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010963/BDB010963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010963/BDB010963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010963/BDB010963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010963/BDB010963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227028 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1