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BDBM50527906

E3L059430
Internal ID: BDB059430
Activity data available Local docking-ready structure
Dock with Q12834
Structure
/e3_file/ligand_db/generated/BDB059430/BDB059430.sdf
Basic Properties
Compound ID
E3L059430
Internal ID
BDB059430
Molecular formula
C13H14Cl3N7O4
Molecular weight
438.659000
Exact mass
437.017285
XLogP
2.4243
TPSA
137.1000
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 123000.00000000 nM
2 activity record(s) imported
InChIKey
ZEXHXVOGJFGTRX-UHFFFAOYSA-N
SMILES
Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl
Aliases
BDBM50527906 (preferred) 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-(2,2,2-trichloro-1-((pyrimidin-2-yl)amino)ethyl)carbamate (source_name) BDBM50527906 (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:BDBM50527906 medium
; target=Cell division cycle protein 20 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527906 Open - 10.1021/acs.jmedchem.9b02097; 10.7270/Q20006P2 PMID: 32290657; 38364716
PubChem CID2830389 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(Nc1ncccn1)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059430/BDB059430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059430/BDB059430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059430/BDB059430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059430/BDB059430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059430/BDB059430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50527906 Kd 172200 nM Low DOI: 10.7270/Q20006P2
PMID: 38364716 		1
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50527906 Kd 123000 nM Low DOI: 10.1021/acs.jmedchem.9b02097
PMID: 32290657 		1