< Back to small molecule database

BDBM50527905

E3L059429
Internal ID: BDB059429
Activity data available Local docking-ready structure
Dock with Q12834
Structure
/e3_file/ligand_db/generated/BDB059429/BDB059429.sdf
Basic Properties
Compound ID
E3L059429
Internal ID
BDB059429
Molecular formula
C14H17Cl3FN7O3
Molecular weight
456.693000
Exact mass
455.044249
XLogP
1.4748
TPSA
120.4200
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 119000.00000000 nM
1 activity record(s) imported
InChIKey
CPZKPAAYAMGRHS-UHFFFAOYSA-N
SMILES
Nc1nc(F)nc2c1ncn2C(NC(=O)OCCN1CCOCC1)C(Cl)(Cl)Cl
Aliases
BDBM50527905 (preferred) 2-morpholin-4-ylethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (source_name) BDBM50527905 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12834 CDC20
Cell division cycle protein 20 homolog		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50527905 medium
; target=Cell division cycle protein 20 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527905 Open - 10.1021/acs.jmedchem.9b02097 PMID: 32290657
PubChem CID155568385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(F)nc2c1ncn2C(NC(=O)OCCN1CCOCC1)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059429/BDB059429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059429/BDB059429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059429/BDB059429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059429/BDB059429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059429/BDB059429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50527905 Kd 119000 nM Low DOI: 10.1021/acs.jmedchem.9b02097
PMID: 32290657 		1