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BDBM747652

E3L038644
Internal ID: BDB038644
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038644/BDB038644.sdf
Basic Properties
Compound ID
E3L038644
Internal ID
BDB038644
Molecular formula
C32H31N7O2
Molecular weight
545.647000
Exact mass
545.253923
XLogP
4.5781
TPSA
108.9600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
HXWDWFZUTUEYJM-LJQANCHMSA-N
SMILES
C[C@@H](NCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C1COC1
Aliases
BDBM747652 (preferred) 4-[2-cyclopropyl-6-[5-[[[(1R)-1-(oxetan-3-yl)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747652 (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:BDBM747652 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747652 Open - 10.7270/Q279498Q
PubChem CID165410949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038644/BDB038644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038644/BDB038644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038644/BDB038644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038644/BDB038644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038644/BDB038644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747652 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1