< Back to small molecule database

BDBM718793

E3L035895
Internal ID: BDB035895
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035895/BDB035895.sdf
Basic Properties
Compound ID
E3L035895
Internal ID
BDB035895
Molecular formula
C30H32F2N4O2
Molecular weight
518.608000
Exact mass
518.249333
XLogP
5.8440
TPSA
64.1600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
YTNSIQZJRWVDTA-IBGZPJMESA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(F)(F)C4)c3)coc12
Aliases
BDBM718793 (preferred) Preparation of (S)-3-(3-(3,3-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-8-methyl-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one (source_name) BDBM718793 (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:BDBM718793 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718793 Open - 10.7270/Q2FR0259
PubChem CID168237885 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(C4(c5nncn5C)CC(F)(F)C4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035895/BDB035895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035895/BDB035895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035895/BDB035895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035895/BDB035895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035895/BDB035895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718793 IC50 65 nM High DOI: 10.7270/Q2FR0259 1