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BDBM747564

E3L038556
Internal ID: BDB038556
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038556/BDB038556.sdf
Basic Properties
Compound ID
E3L038556
Internal ID
BDB038556
Molecular formula
C30H27F3N8O
Molecular weight
572.595000
Exact mass
572.225992
XLogP
5.6270
TPSA
102.9700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
PIGIWMZXZXCMPS-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(N4CCCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747564 (preferred) 4-[2-(ethylamino)-6-[3-oxo-5-pyrrolidin-1-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747564 (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:BDBM747564 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747564 Open - 10.7270/Q279498Q
PubChem CID167421214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(N4CCCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038556/BDB038556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038556/BDB038556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038556/BDB038556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038556/BDB038556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038556/BDB038556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747564 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1