< Back to small molecule database

BDBM758113

E3L040164
Internal ID: BDB040164
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040164/BDB040164.sdf
Basic Properties
Compound ID
E3L040164
Internal ID
BDB040164
Molecular formula
C32H37F3N6O3
Molecular weight
610.681000
Exact mass
610.287924
XLogP
5.2536
TPSA
94.4000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 9.50000000 nM
1 activity record(s) imported
InChIKey
AINZBRZCYNRINC-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758113 (preferred) BDBM758113 (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:BDBM758113 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758113 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040164/BDB040164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040164/BDB040164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040164/BDB040164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040164/BDB040164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040164/BDB040164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758113 IC50 9.5 nM Very high DOI: 10.7270/Q22N572G 1