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BDBM723434

E3L036036
Internal ID: BDB036036
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036036/BDB036036.sdf
Basic Properties
Compound ID
E3L036036
Internal ID
BDB036036
Molecular formula
C28H28F5N5O2
Molecular weight
561.555000
Exact mass
561.216316
XLogP
4.7877
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
IDIGIHVGEBVIOK-QGZVFWFLSA-N
SMILES
C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)COC4)c2)C3=O)CCC1(F)F
Aliases
BDBM723434 (preferred) 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM723434 (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:BDBM723434 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723434 Open - 10.7270/Q2251PQ1
PubChem CID155435256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)COC4)c2)C3=O)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036036/BDB036036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036036/BDB036036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036036/BDB036036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036036/BDB036036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036036/BDB036036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723434 IC50 <5 nM Very high DOI: 10.7270/Q2251PQ1 1