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BDBM775040

E3L041613
Internal ID: BDB041613
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041613/BDB041613.sdf
Basic Properties
Compound ID
E3L041613
Internal ID
BDB041613
Molecular formula
C28H35N7O2S
Molecular weight
533.702000
Exact mass
533.257294
XLogP
3.4172
TPSA
102.4000
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
NPDYZRLBCWOIJO-SFHVURJKSA-N
SMILES
CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(c1cc(C3(Cc4nncn4C)COC3)cc(N)n1)C2=O
Aliases
BDBM775040 (preferred) 2-[6-amino-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-methylsulfanyl-3H-isoindol-1-one (source_name) BDBM775040 (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:BDBM775040 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775040 Open - 10.7270/Q26D5ZSD
PubChem CID169179313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cc(CN2CCC[C@H](C)C2)cc2c1CN(c1cc(C3(Cc4nncn4C)COC3)cc(N)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041613/BDB041613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041613/BDB041613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041613/BDB041613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041613/BDB041613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041613/BDB041613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775040 IC50 3 nM Very high DOI: 10.7270/Q26D5ZSD 1