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BDBM718799

E3L035901
Internal ID: BDB035901
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035901/BDB035901.sdf
Basic Properties
Compound ID
E3L035901
Internal ID
BDB035901
Molecular formula
C30H33FN4O2
Molecular weight
500.618000
Exact mass
500.258755
XLogP
5.7519
TPSA
64.1600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 212.00000000 nM
1 activity record(s) imported
InChIKey
SGPWXJZDVIXXHU-ADSBAMQRSA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc([C@](F)(c4nncn4C)C4CC4)c3)coc12
Aliases
BDBM718799 (preferred) 3-[3-[(S)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (source_name) BDBM718799 (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:BDBM718799 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718799 Open - 10.7270/Q2FR0259
PubChem CID170270228 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@](F)(c4nncn4C)C4CC4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035901/BDB035901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035901/BDB035901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035901/BDB035901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035901/BDB035901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035901/BDB035901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718799 IC50 212 nM Moderate DOI: 10.7270/Q2FR0259 1