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BDBM50527908

E3L059432
Internal ID: BDB059432
Activity data available Local docking-ready structure
Dock with Q12834
Structure
/e3_file/ligand_db/generated/BDB059432/BDB059432.sdf
Basic Properties
Compound ID
E3L059432
Internal ID
BDB059432
Molecular formula
C14H13Cl3FN9O4
Molecular weight
496.674000
Exact mass
495.014011
XLogP
2.2559
TPSA
168.9100
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 161000.00000000 nM
1 activity record(s) imported
InChIKey
HLAMRMSBHHUWAG-UHFFFAOYSA-N
SMILES
Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl
Aliases
BDBM50527908 (preferred) 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate (source_name) BDBM50527908 (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:BDBM50527908 medium
; target=Cell division cycle protein 20 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527908 Open - 10.1021/acs.jmedchem.9b02097 PMID: 32290657
PubChem CID155542506 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(n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059432/BDB059432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059432/BDB059432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059432/BDB059432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059432/BDB059432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059432/BDB059432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50527908 Kd 161000 nM Low DOI: 10.1021/acs.jmedchem.9b02097
PMID: 32290657 		1