< Back to small molecule database

BDBM774957

E3L041530
Internal ID: BDB041530
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041530/BDB041530.sdf
Basic Properties
Compound ID
E3L041530
Internal ID
BDB041530
Molecular formula
C43H53F3N8O9
Molecular weight
882.938000
Exact mass
882.388760
XLogP
2.9918
TPSA
179.7800
HBA / HBD
13 / 1
Rotatable bonds
22
Heavy atoms / rings
63 / 7
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
FEEVKKNRKSLRMR-LJAQVGFWSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(OCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)n2)C3=O)C1
Aliases
BDBM774957 (preferred) BDBM774957 (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:BDBM774957 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774957 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(OCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041530/BDB041530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041530/BDB041530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041530/BDB041530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041530/BDB041530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041530/BDB041530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774957 IC50 3 nM Very high DOI: 10.7270/Q26D5ZSD 1