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US20240425497, Example 27

E3L035301
Internal ID: BDB035301
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035301/BDB035301.sdf
Basic Properties
Compound ID
E3L035301
Internal ID
BDB035301
Molecular formula
C26H23F2N5O3
Molecular weight
491.498000
Exact mass
491.176896
XLogP
3.6395
TPSA
104.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YZMFBIBDXAICNY-UHFFFAOYSA-N
SMILES
CC(O)c1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1
Aliases
BDBM708699 (preferred) US20240425497, Example 27 (source_name) BDBM708699 (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:BDBM708699 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708699 Open - 10.7270/Q2FB57G5
PubChem CID172580974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035301/BDB035301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035301/BDB035301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035301/BDB035301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035301/BDB035301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035301/BDB035301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708699 IC50 550 nM Moderate DOI: 10.7270/Q2FB57G5 1