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BDBM758122

E3L040172
Internal ID: BDB040172
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040172/BDB040172.sdf
Basic Properties
Compound ID
E3L040172
Internal ID
BDB040172
Molecular formula
C35H45F3N8O2
Molecular weight
666.793000
Exact mass
666.361757
XLogP
5.2201
TPSA
100.4400
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
IYACUSLTWULHTB-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCCCN3CCOCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
Aliases
BDBM758122 (preferred) BDBM758122 (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:BDBM758122 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758122 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCCCN3CCOCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040172/BDB040172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040172/BDB040172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040172/BDB040172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040172/BDB040172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040172/BDB040172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758122 IC50 310 nM Moderate DOI: 10.7270/Q22N572G 1