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US20240425497, Example 51

E3L035325
Internal ID: BDB035325
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035325/BDB035325.sdf
Basic Properties
Compound ID
E3L035325
Internal ID
BDB035325
Molecular formula
C27H18F5N5O2
Molecular weight
539.464000
Exact mass
539.138066
XLogP
5.0817
TPSA
94.7800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JTHWTFBCYZFQPL-UHFFFAOYSA-N
SMILES
N#Cc1c[nH]c2c(=O)n(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)cc(C(F)(F)F)c12
Aliases
BDBM708723 (preferred) US20240425497, Example 51 (source_name) BDBM708723 (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:BDBM708723 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708723 Open - 10.7270/Q2FB57G5
PubChem CID172580984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c[nH]c2c(=O)n(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)C4)cc(C4CC4)n3)cc(C(F)(F)F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035325/BDB035325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035325/BDB035325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035325/BDB035325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035325/BDB035325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035325/BDB035325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708723 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1