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Cbl-b-IN-7

E3L040118
Internal ID: BDB040118
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040118/BDB040118.sdf
Basic Properties
Compound ID
E3L040118
Internal ID
BDB040118
Molecular formula
C29H31F4N5O2
Molecular weight
557.592000
Exact mass
557.241388
XLogP
5.5663
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 6.70000000 nM
1 activity record(s) imported
InChIKey
NJOKETZTARBFPO-XDHUDOTRSA-N
SMILES
C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
Aliases
BDBM758067 (preferred) Cbl-b-IN-7 (source_name) BDBM758067 (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:BDBM758067 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758067 Open - 10.7270/Q22N572G
PubChem CID164868938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040118/BDB040118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040118/BDB040118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040118/BDB040118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040118/BDB040118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040118/BDB040118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758067 IC50 6.7 nM Very high DOI: 10.7270/Q22N572G 1