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Cdc20-IN-1

E3L064562
Internal ID: BDB064562
Activity data available Local docking-ready structure
Dock with Q12834
Structure
/e3_file/ligand_db/generated/BDB064562/BDB064562.sdf
Basic Properties
Compound ID
E3L064562
Internal ID
BDB064562
Molecular formula
C19H22Cl3N7O4
Molecular weight
518.789000
Exact mass
517.079885
XLogP
3.5729
TPSA
138.4400
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
Kd unknown 41710.00000000 nM
1 activity record(s) imported
InChIKey
CBXLKUIAHMQCJX-UHFFFAOYSA-N
SMILES
CCC(=O)NC(n1cnc2c(Nc3cc(OC)c(OC)c(OC)c3)nc(N)nc21)C(Cl)(Cl)Cl
Aliases
BDBM50636059 (preferred) Cdc20-IN-1 (source_name) BDBM50636059 (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:BDBM50636059 medium
; target=Cell division cycle protein 20 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636059 Open - 10.7270/Q20006P2 PMID: 38364716
PubChem CID170836174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)NC(n1cnc2c(Nc3cc(OC)c(OC)c(OC)c3)nc(N)nc21)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064562/BDB064562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064562/BDB064562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064562/BDB064562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064562/BDB064562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064562/BDB064562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cell division cycle protein 20 homolog
Q12834
E3 ligase component 		BindingDB:BDBM50636059 Kd 41710 nM Low DOI: 10.7270/Q20006P2
PMID: 38364716 		1