< Back to small molecule database

BDBM747680

E3L038672
Internal ID: BDB038672
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038672/BDB038672.sdf
Basic Properties
Compound ID
E3L038672
Internal ID
BDB038672
Molecular formula
C25H19N5O2
Molecular weight
421.460000
Exact mass
421.153875
XLogP
3.6735
TPSA
95.0400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
UAHYKMPYEIYGEL-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(N2Cc3ccc(CO)cc3C2=O)c1
Aliases
BDBM747680 (preferred) 4-[3-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747680 (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:BDBM747680 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747680 Open - 10.7270/Q279498Q
PubChem CID165410625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(N2Cc3ccc(CO)cc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038672/BDB038672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038672/BDB038672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038672/BDB038672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038672/BDB038672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038672/BDB038672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747680 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1