< Back to small molecule database

BDBM575688

E3L028087
Internal ID: BDB028087
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028087/BDB028087.sdf
Basic Properties
Compound ID
E3L028087
Internal ID
BDB028087
Molecular formula
C31H38N6O2
Molecular weight
526.685000
Exact mass
526.305624
XLogP
4.5515
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
AULMDUMATGSNIG-LEWJYISDSA-N
SMILES
C[C@H]1CCCN([C@H](C)c2cc3c(c(C4CC4)n2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
Aliases
BDBM575688 (preferred) 4-cyclopropyl-6-[(1R)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (source_name) BDBM575688 (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:BDBM575688 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575688 Open - 10.7270/Q2V98CBJ
PubChem CID155190591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN([C@H](C)c2cc3c(c(C4CC4)n2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028087/BDB028087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028087/BDB028087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028087/BDB028087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028087/BDB028087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028087/BDB028087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575688 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1