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US20240425497, Example 24

E3L035298
Internal ID: BDB035298
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035298/BDB035298.sdf
Basic Properties
Compound ID
E3L035298
Internal ID
BDB035298
Molecular formula
C30H28F2N6O2
Molecular weight
542.590000
Exact mass
542.224181
XLogP
4.4174
TPSA
98.0200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
HNTBSHAJVKEDGY-SFHVURJKSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(C#N)cn(-c4cncc(-c5ccc(F)cc5C(=O)N5CC(F)C5)c4)c(=O)c3[nH]2)C1
Aliases
BDBM708696 (preferred) US20240425497, Example 24 (source_name) BDBM708696 (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:BDBM708696 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708696 Open - 10.7270/Q2FB57G5
PubChem CID175664527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(C#N)cn(-c4cncc(-c5ccc(F)cc5C(=O)N5CC(F)C5)c4)c(=O)c3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035298/BDB035298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035298/BDB035298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035298/BDB035298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035298/BDB035298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035298/BDB035298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708696 IC50 550 nM Moderate DOI: 10.7270/Q2FB57G5 1