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US20260008770, Example 41

E3L010953
Internal ID: BDB010953
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010953/BDB010953.sdf
Basic Properties
Compound ID
E3L010953
Internal ID
BDB010953
Molecular formula
C29H31ClF3N7O
Molecular weight
586.062000
Exact mass
585.223071
XLogP
5.5293
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
VCXFVORHQWPBAF-FESOMXASSA-N
SMILES
CC1CC(c2cc(Cl)nc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1
Aliases
BDBM227018 (preferred) US20260008770, Example 41 (source_name) BDBM227018 (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:BDBM227018 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227018 Open - 10.7270/Q2377FJ5
PubChem CID178290378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cc(Cl)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/BDB010953/BDB010953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010953/BDB010953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010953/BDB010953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010953/BDB010953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010953/BDB010953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227018 IC50 35 nM High DOI: 10.7270/Q2377FJ5 1