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BDBM747716

E3L038708
Internal ID: BDB038708
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038708/BDB038708.sdf
Basic Properties
Compound ID
E3L038708
Internal ID
BDB038708
Molecular formula
C33H32FN7O2
Molecular weight
577.664000
Exact mass
577.260151
XLogP
4.9395
TPSA
111.1700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
LWDXKHYZXUSCNZ-XIFFEERXSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CN4CCC[C@](C)(O)C4)cc3C2=O)c1
Aliases
BDBM747716 (preferred) 4-[2-cyclopropyl-6-[7-fluoro-5-[[(3S)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747716 (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:BDBM747716 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747716 Open - 10.7270/Q279498Q
PubChem CID165411575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CN4CCC[C@](C)(O)C4)cc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038708/BDB038708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038708/BDB038708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038708/BDB038708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038708/BDB038708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038708/BDB038708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747716 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1