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BDBM747664

E3L038656
Internal ID: BDB038656
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038656/BDB038656.sdf
Basic Properties
Compound ID
E3L038656
Internal ID
BDB038656
Molecular formula
C31H30ClF3N6O3
Molecular weight
627.067000
Exact mass
626.202001
XLogP
5.7800
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
OPJADVVEZBBDCY-UHFFFAOYSA-N
SMILES
CCOc1cc(-c2ccc(Cl)cc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747664 (preferred) 2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747664 (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:BDBM747664 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747664 Open - 10.7270/Q279498Q
PubChem CID165411607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(-c2ccc(Cl)cc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038656/BDB038656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038656/BDB038656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038656/BDB038656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038656/BDB038656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038656/BDB038656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747664 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1