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BDBM758091

E3L040142
Internal ID: BDB040142
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040142/BDB040142.sdf
Basic Properties
Compound ID
E3L040142
Internal ID
BDB040142
Molecular formula
C23H20F4N4O2
Molecular weight
460.431000
Exact mass
460.152239
XLogP
4.4560
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
LRJGHBPPICRTER-IBGZPJMESA-N
SMILES
CCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758091 (preferred) 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM758091 (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:BDBM758091 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758091 Open - 10.7270/Q22N572G
PubChem CID164869113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040142/BDB040142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040142/BDB040142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040142/BDB040142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040142/BDB040142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040142/BDB040142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758091 IC50 8200 nM Low DOI: 10.7270/Q22N572G 1