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BDBM758306

E3L040352
Internal ID: BDB040352
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040352/BDB040352.sdf
Basic Properties
Compound ID
E3L040352
Internal ID
BDB040352
Molecular formula
C33H38F4N6O2
Molecular weight
626.699000
Exact mass
626.299237
XLogP
5.5430
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
XRDFEJQMLYRLHE-FQLXRVMXSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C4CC4)COC3)c1)C2=O
Aliases
BDBM758306 (preferred) BDBM758306 (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:BDBM758306 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758306 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(c1cccc(C3([C@H](F)c4nncn4C4CC4)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040352/BDB040352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040352/BDB040352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040352/BDB040352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040352/BDB040352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040352/BDB040352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758306 IC50 1800 nM Low DOI: 10.7270/Q22N572G 1