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BDBM747571

E3L038563
Internal ID: BDB038563
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038563/BDB038563.sdf
Basic Properties
Compound ID
E3L038563
Internal ID
BDB038563
Molecular formula
C20H17ClF3N5O
Molecular weight
435.837000
Exact mass
435.107373
XLogP
4.3889
TPSA
63.9100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
GPCORWAYTHYNSC-LLVKDONJSA-N
SMILES
C[C@H](Cc1nncn1C)c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747571 (preferred) 2-[6-chloro-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747571 (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:BDBM747571 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747571 Open - 10.7270/Q279498Q
PubChem CID139349457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1nncn1C)c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038563/BDB038563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038563/BDB038563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038563/BDB038563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038563/BDB038563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038563/BDB038563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747571 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1