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BDBM723401

E3L036003
Internal ID: BDB036003
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036003/BDB036003.sdf
Basic Properties
Compound ID
E3L036003
Internal ID
BDB036003
Molecular formula
C31H34F5N5O
Molecular weight
587.637000
Exact mass
587.268352
XLogP
6.9644
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
MUSGDLKMVJJJAW-ZVIHADLTSA-N
SMILES
CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3CCC3)c1)C2=O)N1CCC(F)(F)[C@H](C)C1
Aliases
BDBM723401 (preferred) 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM723401 (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:BDBM723401 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723401 Open - 10.7270/Q2251PQ1
PubChem CID155435801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3CCC3)c1)C2=O)N1CCC(F)(F)[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036003/BDB036003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036003/BDB036003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036003/BDB036003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036003/BDB036003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036003/BDB036003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723401 IC50 275 nM Moderate DOI: 10.7270/Q2251PQ1 1