< Back to small molecule database

BDBM757989

E3L040042
Internal ID: BDB040042
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040042/BDB040042.sdf
Basic Properties
Compound ID
E3L040042
Internal ID
BDB040042
Molecular formula
C28H29F4N5O3
Molecular weight
559.564000
Exact mass
559.220653
XLogP
3.9298
TPSA
83.7200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
ATJOFYROOCTSJY-QHCPKHFHSA-N
SMILES
CCC1(O)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@@H](F)c5nncn5C)COC4)c2)C3=O)C1
Aliases
BDBM757989 (preferred) (R)-6-((3-ethyl-3-hydroxyazetidin-1-yl)methyl)-2-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757989 (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:BDBM757989 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757989 Open - 10.7270/Q22N572G
PubChem CID164869252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(O)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@@H](F)c5nncn5C)COC4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040042/BDB040042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040042/BDB040042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040042/BDB040042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040042/BDB040042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040042/BDB040042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757989 IC50 59 nM High DOI: 10.7270/Q22N572G 1