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BDBM747433

E3L038425
Internal ID: BDB038425
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038425/BDB038425.sdf
Basic Properties
Compound ID
E3L038425
Internal ID
BDB038425
Molecular formula
C33H32F4N6O2
Molecular weight
620.651000
Exact mass
620.252287
XLogP
6.2081
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
ACRPKGVSBYQHOT-LJQANCHMSA-N
SMILES
CN1CC[C@@H](COCc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n2)C3=O)C1
Aliases
BDBM747433 (preferred) BDBM747433 (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:BDBM747433 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747433 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@@H](COCc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038425/BDB038425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038425/BDB038425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038425/BDB038425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038425/BDB038425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038425/BDB038425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747433 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1