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BDBM758044

E3L040097
Internal ID: BDB040097
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040097/BDB040097.sdf
Basic Properties
Compound ID
E3L040097
Internal ID
BDB040097
Molecular formula
C31H37F3N6O2
Molecular weight
582.671000
Exact mass
582.293009
XLogP
4.5059
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
VNEAYSIBGHYEBM-MUUNZHRXSA-N
SMILES
Cc1cnnn1CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758044 (preferred) (S)-6-((2-Isopropyl-4-methylpiperazin-1-yl)methyl)-2-(3-(3-((5-methyl-1H-1,2,3-triazol-1-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758044 (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:BDBM758044 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758044 Open - 10.7270/Q22N572G
PubChem CID164868964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnnn1CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040097/BDB040097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040097/BDB040097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040097/BDB040097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040097/BDB040097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040097/BDB040097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758044 IC50 22 nM High DOI: 10.7270/Q22N572G 1