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BDBM227082

E3L011017
Internal ID: BDB011017
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011017/BDB011017.sdf
Basic Properties
Compound ID
E3L011017
Internal ID
BDB011017
Molecular formula
C29H31F4N7O
Molecular weight
569.607000
Exact mass
569.252621
XLogP
4.8255
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
HYUBHTRYCIWTFY-BCRFLOQVSA-N
SMILES
Cn1cnnc1[C@]1(c2ccnc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](CF)C5)cc4c3=O)c2)C[C@H](C)C1
Aliases
BDBM227082 (preferred) BDBM227082 (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:BDBM227082 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227082 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2ccnc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](CF)C5)cc4c3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011017/BDB011017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011017/BDB011017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011017/BDB011017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011017/BDB011017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011017/BDB011017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227082 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1