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BDBM723393

E3L035995
Internal ID: BDB035995
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035995/BDB035995.sdf
Basic Properties
Compound ID
E3L035995
Internal ID
BDB035995
Molecular formula
C31H38N6O
Molecular weight
510.686000
Exact mass
510.310710
XLogP
5.4118
TPSA
67.1500
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
BSPVNYFJBQGQBW-MMTVBGGISA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc([C@@H](c4nncn4C)C4CCC4)c2)C3=O)C1
Aliases
BDBM723393 (preferred) 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-cyclopropyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-1-one (source_name) BDBM723393 (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:BDBM723393 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723393 Open - 10.7270/Q2251PQ1
PubChem CID155435358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc([C@@H](c4nncn4C)C4CCC4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035995/BDB035995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035995/BDB035995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035995/BDB035995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035995/BDB035995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035995/BDB035995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723393 IC50 275 nM Moderate DOI: 10.7270/Q2251PQ1 1