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US20240425497, Example 2

E3L035276
Internal ID: BDB035276
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035276/BDB035276.sdf
Basic Properties
Compound ID
E3L035276
Internal ID
BDB035276
Molecular formula
C36H42FN5O3
Molecular weight
611.762000
Exact mass
611.327168
XLogP
6.2729
TPSA
92.2500
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YYZHEVNJPCRBHE-QFIPXVFZSA-N
SMILES
CCOCCNC(=O)c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1
Aliases
BDBM708617 (preferred) US20240425497, Example 2 (source_name) BDBM708617 (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:BDBM708617 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708617 Open - 10.7270/Q2FB57G5
PubChem CID175664451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCNC(=O)c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035276/BDB035276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035276/BDB035276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035276/BDB035276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035276/BDB035276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035276/BDB035276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708617 IC50 550 nM Moderate DOI: 10.7270/Q2FB57G5 1