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BDBM747386

E3L038378
Internal ID: BDB038378
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038378/BDB038378.sdf
Basic Properties
Compound ID
E3L038378
Internal ID
BDB038378
Molecular formula
C27H30F3N5O2
Molecular weight
513.564000
Exact mass
513.235160
XLogP
4.9449
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
UPHKJIGWNSOGNP-KRWDZBQOSA-N
SMILES
COc1ccc([C@@H](C)Cc2nncn2C)cc1N1Cc2c(cc(CN3CCCC3)cc2C(F)(F)F)C1=O
Aliases
BDBM747386 (preferred) 2-[2-methoxy-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747386 (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:BDBM747386 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747386 Open - 10.7270/Q279498Q
PubChem CID165410842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H](C)Cc2nncn2C)cc1N1Cc2c(cc(CN3CCCC3)cc2C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038378/BDB038378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038378/BDB038378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038378/BDB038378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038378/BDB038378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038378/BDB038378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747386 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1