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BDBM758152

E3L040202
Internal ID: BDB040202
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040202/BDB040202.sdf
Basic Properties
Compound ID
E3L040202
Internal ID
BDB040202
Molecular formula
C33H40ClF3N8O2
Molecular weight
673.184000
Exact mass
672.291485
XLogP
5.0030
TPSA
99.4900
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
PNHGJPOLPJHJKA-AREMUKBSSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(NC(=O)CCl)n1)C2=O
Aliases
BDBM758152 (preferred) BDBM758152 (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:BDBM758152 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758152 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(NC(=O)CCl)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040202/BDB040202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040202/BDB040202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040202/BDB040202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040202/BDB040202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040202/BDB040202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758152 IC50 52 nM High DOI: 10.7270/Q22N572G 1