< Back to small molecule database

BDBM747490

E3L038482
Internal ID: BDB038482
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038482/BDB038482.sdf
Basic Properties
Compound ID
E3L038482
Internal ID
BDB038482
Molecular formula
C25H21F3N6O2
Molecular weight
494.477000
Exact mass
494.167809
XLogP
4.1275
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
GSLSCXKIOGDSQQ-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747490 (preferred) 2-[6-(2-hydroxyethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747490 (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:BDBM747490 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747490 Open - 10.7270/Q279498Q
PubChem CID165411522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038482/BDB038482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038482/BDB038482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038482/BDB038482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038482/BDB038482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038482/BDB038482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747490 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1