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BDBM718807

E3L035909
Internal ID: BDB035909
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035909/BDB035909.sdf
Basic Properties
Compound ID
E3L035909
Internal ID
BDB035909
Molecular formula
C28H28F4N4O2
Molecular weight
528.550000
Exact mass
528.214839
XLogP
5.9042
TPSA
64.1600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
WJGASIPEKQHLSL-OIGLVOGNSA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C(F)(F)F)c3)coc12
Aliases
BDBM718807 (preferred) 8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]chromen-4-one (source_name) BDBM718807 (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:BDBM718807 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718807 Open - 10.7270/Q2FR0259
PubChem CID168237941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C(F)(F)F)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035909/BDB035909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035909/BDB035909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035909/BDB035909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035909/BDB035909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035909/BDB035909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718807 IC50 29 nM High DOI: 10.7270/Q2FR0259 1