< Back to small molecule database

BDBM758016

E3L040069
Internal ID: BDB040069
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040069/BDB040069.sdf
Basic Properties
Compound ID
E3L040069
Internal ID
BDB040069
Molecular formula
C32H36F4N6O3
Molecular weight
628.671000
Exact mass
628.278502
XLogP
4.6618
TPSA
83.8000
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
QZVASXJDDVBCDH-VSGBNLITSA-N
SMILES
CC(=O)N1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)[C@@H](C(C)C)C1
Aliases
BDBM758016 (preferred) BDBM758016 (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:BDBM758016 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758016 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)[C@@H](C(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040069/BDB040069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040069/BDB040069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040069/BDB040069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040069/BDB040069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040069/BDB040069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758016 IC50 270 nM Moderate DOI: 10.7270/Q22N572G 1