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US20240425497, Example 37

E3L035311
Internal ID: BDB035311
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035311/BDB035311.sdf
Basic Properties
Compound ID
E3L035311
Internal ID
BDB035311
Molecular formula
C30H29F2N7O2
Molecular weight
557.605000
Exact mass
557.235080
XLogP
3.9655
TPSA
100.0100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 8
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JXJWLRATYWQHJW-UHFFFAOYSA-N
SMILES
O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cnc3cc(CN4CC5CCC4C5)[nH]c3c2=O)n1)N1CC(F)C1
Aliases
BDBM708709 (preferred) US20240425497, Example 37 (source_name) BDBM708709 (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:BDBM708709 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708709 Open - 10.7270/Q2FB57G5
PubChem CID175664537 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(CN4CC5CCC4C5)[nH]c3c2=O)n1)N1CC(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035311/BDB035311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035311/BDB035311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035311/BDB035311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035311/BDB035311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035311/BDB035311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708709 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1