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BDBM723431

E3L036033
Internal ID: BDB036033
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036033/BDB036033.sdf
Basic Properties
Compound ID
E3L036033
Internal ID
BDB036033
Molecular formula
C31H31F6N5O
Molecular weight
603.611000
Exact mass
603.243280
XLogP
6.6287
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
MVPWRZXHMCUMOE-NRFANRHFSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1
Aliases
BDBM723431 (preferred) 2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-4-(trifluoromethyl)-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-isoindol-1-one (source_name) BDBM723431 (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:BDBM723431 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723431 Open - 10.7270/Q2251PQ1
PubChem CID155435251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036033/BDB036033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036033/BDB036033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036033/BDB036033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036033/BDB036033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036033/BDB036033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723431 IC50 <5 nM Very high DOI: 10.7270/Q2251PQ1 1