< Back to small molecule database

BDBM711133

E3L035836
Internal ID: BDB035836
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035836/BDB035836.sdf
Basic Properties
Compound ID
E3L035836
Internal ID
BDB035836
Molecular formula
C29H30F3N5O3
Molecular weight
553.585000
Exact mass
553.230074
XLogP
3.8236
TPSA
81.5100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 7
Activity summary
Kd unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
LVMHOSWIQIITGR-LEAWBQNXSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN[C@H]5[C@@H]6COC[C@@H]65)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711133 (preferred) BDBM711133 (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:BDBM711133 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM711133 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN[C@H]5[C@@H]6COC[C@@H]65)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035836/BDB035836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035836/BDB035836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035836/BDB035836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035836/BDB035836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035836/BDB035836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711133 Kd 12 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711133 IC50 14 nM High DOI: 10.7270/Q2G44VSH 1