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BDBM757921

E3L039978
Internal ID: BDB039978
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039978/BDB039978.sdf
Basic Properties
Compound ID
E3L039978
Internal ID
BDB039978
Molecular formula
C30H34F4N6O2
Molecular weight
586.634000
Exact mass
586.267937
XLogP
4.4029
TPSA
75.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
FGDPMYOYOAHOHH-IZZNHLLZSA-N
SMILES
CC(C)[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)CCN1
Aliases
BDBM757921 (preferred) 2-(3-(3-((S)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(((R)-3-isopropylpiperazin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757921 (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:BDBM757921 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757921 Open - 10.7270/Q22N572G
PubChem CID164868952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039978/BDB039978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039978/BDB039978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039978/BDB039978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039978/BDB039978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039978/BDB039978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757921 IC50 68 nM High DOI: 10.7270/Q22N572G 1