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US20240425497, Example 11

E3L035285
Internal ID: BDB035285
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035285/BDB035285.sdf
Basic Properties
Compound ID
E3L035285
Internal ID
BDB035285
Molecular formula
C36H40FN5O3
Molecular weight
609.746000
Exact mass
609.311518
XLogP
5.9774
TPSA
83.4600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
45 / 8
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JERQGUQVKBOKAG-NRFANRHFSA-N
SMILES
COC1CN(C(=O)c2cc(F)ccc2-c2cc(C3CC3)nc(-n3cc(C4CC4)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)C1
Aliases
BDBM708683 (preferred) US20240425497, Example 11 (source_name) BDBM708683 (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:BDBM708683 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708683 Open - 10.7270/Q2FB57G5
PubChem CID175664515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CN(C(=O)c2cc(F)ccc2-c2cc(C3CC3)nc(-n3cc(C4CC4)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035285/BDB035285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035285/BDB035285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035285/BDB035285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035285/BDB035285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035285/BDB035285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708683 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1