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BDBM747404

E3L038396
Internal ID: BDB038396
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038396/BDB038396.sdf
Basic Properties
Compound ID
E3L038396
Internal ID
BDB038396
Molecular formula
C27H21F4N5O2
Molecular weight
523.490000
Exact mass
523.163138
XLogP
5.2321
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
LRRHNIPEIDQRIB-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747404 (preferred) 2-[6-cyclopropyl-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) BDBM747404 (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:BDBM747404 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747404 Open - 10.7270/Q279498Q
PubChem CID165410850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038396/BDB038396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038396/BDB038396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038396/BDB038396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038396/BDB038396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038396/BDB038396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747404 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1