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BDBM747374

E3L038366
Internal ID: BDB038366
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038366/BDB038366.sdf
Basic Properties
Compound ID
E3L038366
Internal ID
BDB038366
Molecular formula
C29H25F4N5O
Molecular weight
535.545000
Exact mass
535.199523
XLogP
5.8721
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
NERXGUIOLHDOSE-HXUWFJFHSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(CN4CC[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747374 (preferred) 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747374 (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:BDBM747374 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747374 Open - 10.7270/Q279498Q
PubChem CID165410713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cccc(N2Cc3c(cc(CN4CC[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038366/BDB038366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038366/BDB038366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038366/BDB038366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038366/BDB038366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038366/BDB038366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747374 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1