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BDBM747413

E3L038405
Internal ID: BDB038405
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038405/BDB038405.sdf
Basic Properties
Compound ID
E3L038405
Internal ID
BDB038405
Molecular formula
C33H33F3N8O
Molecular weight
614.676000
Exact mass
614.272942
XLogP
6.2587
TPSA
102.9700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
PGDRMNOXIXTVMS-FQEVSTJZSA-N
SMILES
CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747413 (preferred) BDBM747413 (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:BDBM747413 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747413 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038405/BDB038405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038405/BDB038405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038405/BDB038405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038405/BDB038405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038405/BDB038405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747413 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1