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US20240425497, Example 47

E3L035321
Internal ID: BDB035321
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035321/BDB035321.sdf
Basic Properties
Compound ID
E3L035321
Internal ID
BDB035321
Molecular formula
C31H32F2N6O3
Molecular weight
574.632000
Exact mass
574.250395
XLogP
4.3679
TPSA
96.3500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
GFQWTPUSRKXUJB-QNSVNVJESA-N
SMILES
CC(c1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1)N1CCO[C@H](C)C1
Aliases
BDBM708719 (preferred) US20240425497, Example 47 (source_name) BDBM708719 (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:BDBM708719 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708719 Open - 10.7270/Q2FB57G5
PubChem CID175664543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1)N1CCO[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035321/BDB035321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035321/BDB035321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035321/BDB035321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035321/BDB035321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035321/BDB035321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708719 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1