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BDBM747643

E3L038635
Internal ID: BDB038635
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038635/BDB038635.sdf
Basic Properties
Compound ID
E3L038635
Internal ID
BDB038635
Molecular formula
C31H33FN6O2
Molecular weight
540.643000
Exact mass
540.264903
XLogP
4.9237
TPSA
87.3800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
NZCJAEMPDQAMSU-UHFFFAOYSA-N
SMILES
CN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC(C)(C)O
Aliases
BDBM747643 (preferred) 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3H-isoindol-1-one (source_name) BDBM747643 (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:BDBM747643 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747643 Open - 10.7270/Q279498Q
PubChem CID165410879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC(C)(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038635/BDB038635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038635/BDB038635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038635/BDB038635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038635/BDB038635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038635/BDB038635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747643 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1