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BDBM747600

E3L038592
Internal ID: BDB038592
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038592/BDB038592.sdf
Basic Properties
Compound ID
E3L038592
Internal ID
BDB038592
Molecular formula
C31H33F3N8O2
Molecular weight
606.653000
Exact mass
606.267857
XLogP
4.6810
TPSA
105.2000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
OWMDPVKQDKNHOM-UHFFFAOYSA-N
SMILES
CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3c(-c4nncn4C)cnn3C)cc(C3CC3)n1)C2=O)CC1(O)CCC1
Aliases
BDBM747600 (preferred) BDBM747600 (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:BDBM747600 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747600 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3c(-c4nncn4C)cnn3C)cc(C3CC3)n1)C2=O)CC1(O)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038592/BDB038592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038592/BDB038592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038592/BDB038592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038592/BDB038592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038592/BDB038592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747600 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1