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BDBM747511

E3L038503
Internal ID: BDB038503
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038503/BDB038503.sdf
Basic Properties
Compound ID
E3L038503
Internal ID
BDB038503
Molecular formula
C30H29F3N8O2
Molecular weight
590.610000
Exact mass
590.236557
XLogP
4.6218
TPSA
123.2000
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
BFWVPWXENFROSO-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(C(O)CN(C)C)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747511 (preferred) 4-[2-[5-[2-(dimethylamino)-1-hydroxyethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(ethylamino)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747511 (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:BDBM747511 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747511 Open - 10.7270/Q279498Q
PubChem CID165411218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(C(O)CN(C)C)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038503/BDB038503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038503/BDB038503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038503/BDB038503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038503/BDB038503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038503/BDB038503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747511 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1