< Back to small molecule database

BDBM718792

E3L035894
Internal ID: BDB035894
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035894/BDB035894.sdf
Basic Properties
Compound ID
E3L035894
Internal ID
BDB035894
Molecular formula
C29H32N4O3
Molecular weight
484.600000
Exact mass
484.247441
XLogP
4.7927
TPSA
73.3900
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 203.00000000 nM
1 activity record(s) imported
InChIKey
NJSXDZJNXPHFPL-ADXZGYQBSA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc([C@@]4(c5nncn5C)CCO4)c3)coc12
Aliases
BDBM718792 (preferred) Preparation of 8-methyl-3-(3-(2-(4-methyl-4H-1,2,4-triazol-3-yl)oxetan-2-yl)phenyl)-6-(((S)-3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one (source_name) BDBM718792 (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:BDBM718792 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718792 Open - 10.7270/Q2FR0259
PubChem CID175681037 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@@]4(c5nncn5C)CCO4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035894/BDB035894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035894/BDB035894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035894/BDB035894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035894/BDB035894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035894/BDB035894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718792 IC50 203 nM Moderate DOI: 10.7270/Q2FR0259 1