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BDBM575671

E3L028070
Internal ID: BDB028070
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028070/BDB028070.sdf
Basic Properties
Compound ID
E3L028070
Internal ID
BDB028070
Molecular formula
C30H34F2N6O2
Molecular weight
548.638000
Exact mass
548.271131
XLogP
4.2357
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
QPXYJQZIYQTFSJ-LJQANCHMSA-N
SMILES
C[C@@H]1CN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCC1(F)F
Aliases
BDBM575671 (preferred) BDBM575671 (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:BDBM575671 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575671 Open - 10.7270/Q2V98CBJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc3c(c(C4CC4)n2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028070/BDB028070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028070/BDB028070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028070/BDB028070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028070/BDB028070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028070/BDB028070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575671 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1