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BDBM718775

E3L035877
Internal ID: BDB035877
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035877/BDB035877.sdf
Basic Properties
Compound ID
E3L035877
Internal ID
BDB035877
Molecular formula
C29H33FN6O
Molecular weight
500.622000
Exact mass
500.269988
XLogP
4.5770
TPSA
68.3200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
NWHVHNCGMAQQCE-QORSJFMISA-N
SMILES
CC1CC(c2cccc(-c3cnc4c(F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
Aliases
BDBM718775 (preferred) 9-fluoro-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (source_name) BDBM718775 (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:BDBM718775 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718775 Open - 10.7270/Q2FR0259
PubChem CID170270155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-c3cnc4c(F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035877/BDB035877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035877/BDB035877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035877/BDB035877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035877/BDB035877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035877/BDB035877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718775 IC50 130 nM Moderate DOI: 10.7270/Q2FR0259 1