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BDBM758093

E3L040144
Internal ID: BDB040144
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040144/BDB040144.sdf
Basic Properties
Compound ID
E3L040144
Internal ID
BDB040144
Molecular formula
C31H33F5N4O
Molecular weight
572.622000
Exact mass
572.257453
XLogP
7.5877
TPSA
51.0200
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
XSJRKWPSGXDECV-UXHICEINSA-N
SMILES
CC[C@@H]1CCC[C@H](c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)C1
Aliases
BDBM758093 (preferred) 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1S,3R)-3-ethylcyclohexyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM758093 (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:BDBM758093 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758093 Open - 10.7270/Q22N572G
PubChem CID177692332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CCC[C@H](c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040144/BDB040144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040144/BDB040144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040144/BDB040144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040144/BDB040144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040144/BDB040144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758093 IC50 140 nM Moderate DOI: 10.7270/Q22N572G 1