< Back to small molecule database

BDBM747359

E3L038351
Internal ID: BDB038351
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038351/BDB038351.sdf
Basic Properties
Compound ID
E3L038351
Internal ID
BDB038351
Molecular formula
C24H27N9O
Molecular weight
457.542000
Exact mass
457.233856
XLogP
3.5425
TPSA
115.4400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
KAGWIGJLKXQOHQ-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(NC(=O)c2cc(C)cc(C3CC3)n2)n1
Aliases
BDBM747359 (preferred) 6-cyclopropyl-N-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-methylpyridine-2-carboxamide (source_name) BDBM747359 (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:BDBM747359 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747359 Open - 10.7270/Q279498Q
PubChem CID165410838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(NC(=O)c2cc(C)cc(C3CC3)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038351/BDB038351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038351/BDB038351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038351/BDB038351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038351/BDB038351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038351/BDB038351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747359 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1