< Back to small molecule database

BDBM50527924

E3L059433
Internal ID: BDB059433
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB059433/BDB059433.sdf
Basic Properties
Compound ID
E3L059433
Internal ID
BDB059433
Molecular formula
C26H29N7O3
Molecular weight
487.564000
Exact mass
487.233188
XLogP
1.4844
TPSA
117.6100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
IWLCZQOXTACJTO-UHFFFAOYSA-N
SMILES
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCCN4CCOCC4)c3nc12
Aliases
BDBM50527924 (preferred) 2-Imino-10-methyl-1-[3-(4-morpholinyl)propyl]-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2',3'-D]pyrimidine-3-carboxamide (source_name) BDBM50527924 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O43791 SPOP
Speckle-type POZ protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50527924 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527924 Open - 10.1021/acs.jmedchem.0c00161 PMID: 32297747
PubChem CID1281471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCCN4CCOCC4)c3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059433/BDB059433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059433/BDB059433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059433/BDB059433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059433/BDB059433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059433/BDB059433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50527924 Kd 30000 nM Low DOI: 10.1021/acs.jmedchem.0c00161
PMID: 32297747 		1