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BDBM747566

E3L038558
Internal ID: BDB038558
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038558/BDB038558.sdf
Basic Properties
Compound ID
E3L038558
Internal ID
BDB038558
Molecular formula
C27H23F3N6O3
Molecular weight
536.514000
Exact mass
536.178373
XLogP
4.9417
TPSA
102.2400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
REEPJFUNKLAAEB-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccc(C(=O)OC)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
Aliases
BDBM747566 (preferred) methyl 4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzoate (source_name) BDBM747566 (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:BDBM747566 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747566 Open - 10.7270/Q279498Q
PubChem CID167421178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccc(C(=O)OC)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038558/BDB038558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038558/BDB038558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038558/BDB038558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038558/BDB038558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038558/BDB038558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747566 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1