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BDBM718782

E3L035884
Internal ID: BDB035884
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035884/BDB035884.sdf
Basic Properties
Compound ID
E3L035884
Internal ID
BDB035884
Molecular formula
C31H36N4O2
Molecular weight
496.655000
Exact mass
496.283826
XLogP
5.8448
TPSA
64.1600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 9.70000000 nM
1 activity record(s) imported
InChIKey
BPONTEFIAVGTEL-YHWLLRHBSA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12
Aliases
BDBM718782 (preferred) Preparation of (S)-8-cyclopropyl-3-(3-(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one (source_name) BDBM718782 (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:BDBM718782 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718782 Open - 10.7270/Q2FR0259
PubChem CID168237902 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(C)C4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035884/BDB035884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035884/BDB035884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035884/BDB035884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035884/BDB035884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035884/BDB035884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718782 IC50 9.7 nM Very high DOI: 10.7270/Q2FR0259 1