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BDBM575642

E3L028047
Internal ID: BDB028047
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028047/BDB028047.sdf
Basic Properties
Compound ID
E3L028047
Internal ID
BDB028047
Molecular formula
C29H27F5N6O2
Molecular weight
586.565000
Exact mass
586.211565
XLogP
4.4858
TPSA
87.2800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
CGGUIJFXYAPPRF-HXUWFJFHSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM575642 (preferred) BDBM575642 (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:BDBM575642 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575642 Open - 10.7270/Q2V98CBJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028047/BDB028047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028047/BDB028047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028047/BDB028047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028047/BDB028047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028047/BDB028047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575642 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1