< Back to small molecule database

BDBM774988

E3L041561
Internal ID: BDB041561
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041561/BDB041561.sdf
Basic Properties
Compound ID
E3L041561
Internal ID
BDB041561
Molecular formula
C32H39F3N8O2
Molecular weight
624.712000
Exact mass
624.314807
XLogP
3.5415
TPSA
91.6500
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BWPJMSZGFGLYPH-NRFANRHFSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(N4CCNCC4)n2)C3=O)C1
Aliases
BDBM774988 (preferred) BDBM774988 (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:BDBM774988 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774988 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(N4CCNCC4)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041561/BDB041561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041561/BDB041561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041561/BDB041561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041561/BDB041561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041561/BDB041561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774988 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1