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BDBM758075

E3L040126
Internal ID: BDB040126
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040126/BDB040126.sdf
Basic Properties
Compound ID
E3L040126
Internal ID
BDB040126
Molecular formula
C31H37F3N6O2
Molecular weight
582.671000
Exact mass
582.293009
XLogP
4.5059
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
SJZDUEHAYGFNGM-MUUNZHRXSA-N
SMILES
Cc1cnn(CC2(c3cccc(N4Cc5c(cc(CN6CCN(C)C[C@@H]6C(C)C)cc5C(F)(F)F)C4=O)c3)COC2)n1
Aliases
BDBM758075 (preferred) 6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[3-[(4-methyltriazol-2-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM758075 (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:BDBM758075 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758075 Open - 10.7270/Q22N572G
PubChem CID164868902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(CC2(c3cccc(N4Cc5c(cc(CN6CCN(C)C[C@@H]6C(C)C)cc5C(F)(F)F)C4=O)c3)COC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040126/BDB040126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040126/BDB040126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040126/BDB040126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040126/BDB040126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040126/BDB040126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758075 IC50 15 nM High DOI: 10.7270/Q22N572G 1