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BDBM758116

E3L040167
Internal ID: BDB040167
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040167/BDB040167.sdf
Basic Properties
Compound ID
E3L040167
Internal ID
BDB040167
Molecular formula
C35H45F3N8O2
Molecular weight
666.793000
Exact mass
666.361757
XLogP
5.0265
TPSA
91.6500
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 9.10000000 nM
1 activity record(s) imported
InChIKey
FEFOLADYZGMXTO-GDLZYMKVSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(NC3CCCC3)n1)C2=O
Aliases
BDBM758116 (preferred) BDBM758116 (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:BDBM758116 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758116 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(NC3CCCC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040167/BDB040167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040167/BDB040167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040167/BDB040167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040167/BDB040167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040167/BDB040167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758116 IC50 9.1 nM Very high DOI: 10.7270/Q22N572G 1