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BDBM774972

E3L041545
Internal ID: BDB041545
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041545/BDB041545.sdf
Basic Properties
Compound ID
E3L041545
Internal ID
BDB041545
Molecular formula
C30H39N7O2S
Molecular weight
561.756000
Exact mass
561.288594
XLogP
4.2668
TPSA
88.4100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZBUIPWVBNZIVMF-FQEVSTJZSA-N
SMILES
CCSc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(NC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1
Aliases
BDBM774972 (preferred) 2-[6-ethylsulfanyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(methylamino)-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3H-isoindol-1-one (source_name) BDBM774972 (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:BDBM774972 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774972 Open - 10.7270/Q26D5ZSD
PubChem CID169179430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(NC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041545/BDB041545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041545/BDB041545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041545/BDB041545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041545/BDB041545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041545/BDB041545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774972 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1