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BDBM718771

E3L035873
Internal ID: BDB035873
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035873/BDB035873.sdf
Basic Properties
Compound ID
E3L035873
Internal ID
BDB035873
Molecular formula
C30H36N6O2
Molecular weight
512.658000
Exact mass
512.289974
XLogP
4.4465
TPSA
77.5500
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 296.00000000 nM
1 activity record(s) imported
InChIKey
IFOURWWHEXKLMV-UGBVZGCJSA-N
SMILES
COc1cc(CN2CCC[C@H](C)C2)cn2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)cnc12
Aliases
BDBM718771 (preferred) 9-methoxy-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) BDBM718771 (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:BDBM718771 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718771 Open - 10.7270/Q2FR0259
PubChem CID170269995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCC[C@H](C)C2)cn2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035873/BDB035873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035873/BDB035873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035873/BDB035873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035873/BDB035873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035873/BDB035873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718771 IC50 296 nM Moderate DOI: 10.7270/Q2FR0259 1