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BDBM50527907

E3L059431
Internal ID: BDB059431
Activity data available Local docking-ready structure
Dock with Q12834
Structure
/e3_file/ligand_db/generated/BDB059431/BDB059431.sdf
Basic Properties
Compound ID
E3L059431
Internal ID
BDB059431
Molecular formula
C13H13Cl5N8O4
Molecular weight
522.564000
Exact mass
519.950239
XLogP
3.3133
TPSA
163.1200
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 2
Activity summary
Kd unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
ZLXKTRBWQHDQTI-UHFFFAOYSA-N
SMILES
Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(Cl)(Cl)Cl
Aliases
BDBM50527907 (preferred) 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(2-amino-4,6-dichloropyrimidin-5-yl)amino]-2,2,2-trichloroethyl]carbamate (source_name) BDBM50527907 (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:BDBM50527907 medium
; target=Cell division cycle protein 20 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527907 Open - 10.1021/acs.jmedchem.9b02097 PMID: 32290657
PubChem CID155552551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059431/BDB059431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059431/BDB059431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059431/BDB059431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059431/BDB059431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059431/BDB059431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50527907 Kd 49000 nM Low DOI: 10.1021/acs.jmedchem.9b02097
PMID: 32290657 		1