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BDBM747681

E3L038673
Internal ID: BDB038673
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038673/BDB038673.sdf
Basic Properties
Compound ID
E3L038673
Internal ID
BDB038673
Molecular formula
C26H22F4N6O2
Molecular weight
526.494000
Exact mass
526.174037
XLogP
4.7865
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
GEMGZNGHLDLBGP-UHFFFAOYSA-N
SMILES
CCNc1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C
Aliases
BDBM747681 (preferred) 2-[5-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747681 (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:BDBM747681 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747681 Open - 10.7270/Q279498Q
PubChem CID165410599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038673/BDB038673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038673/BDB038673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038673/BDB038673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038673/BDB038673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038673/BDB038673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747681 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1