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US20240425497, Example 39

E3L035313
Internal ID: BDB035313
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035313/BDB035313.sdf
Basic Properties
Compound ID
E3L035313
Internal ID
BDB035313
Molecular formula
C27H23F6N7O2
Molecular weight
591.516000
Exact mass
591.181742
XLogP
4.3204
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
XDVFOHLNZZAXDD-UHFFFAOYSA-N
SMILES
O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cnc3cc(CNCCC(F)(F)F)[nH]c3c2=O)n1)N1CC(F)(F)C1
Aliases
BDBM708711 (preferred) US20240425497, Example 39 (source_name) BDBM708711 (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:BDBM708711 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708711 Open - 10.7270/Q2FB57G5
PubChem CID175664539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cnc3cc(CNCCC(F)(F)F)[nH]c3c2=O)n1)N1CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035313/BDB035313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035313/BDB035313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035313/BDB035313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035313/BDB035313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035313/BDB035313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708711 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1