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Skp2 inhibitor 1

E3L063574
Internal ID: BDB063574
Activity data available Local docking-ready structure
Dock with Q13309
Structure
/e3_file/ligand_db/generated/BDB063574/BDB063574.sdf
Basic Properties
Compound ID
E3L063574
Internal ID
BDB063574
Molecular formula
C23H23ClN4O
Molecular weight
406.917000
Exact mass
406.156039
XLogP
4.1344
TPSA
58.1200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 38500.00000000 nM
2 activity record(s) imported
InChIKey
MKWLNXUIWPRODH-UHFFFAOYSA-N
SMILES
O=C(CCl)NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
Aliases
BDBM50622313 (preferred) Skp2 inhibitor 1 (source_name) BDBM50622313 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13309 SKP2;FBXL1
S-phase kinase-associated protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622313 medium
; target=S-phase kinase-associated protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622313 Open - 10.1021/acs.jmedchem.2c01675 PMID: 37204466
PubChem CID162718203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCl)NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063574/BDB063574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063574/BDB063574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063574/BDB063574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063574/BDB063574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063574/BDB063574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
S-phase kinase-associated protein 2
Q13309
E3 ligase component 		BindingDB:BDBM50622313 IC50 38500 nM Low DOI: 10.1021/acs.jmedchem.2c01675
PMID: 37204466 		1
S-phase kinase-associated protein 2
Q13309
E3 ligase component 		BindingDB:BDBM50622313 IC50 39200 nM Low DOI: 10.1021/acs.jmedchem.2c01675
PMID: 37204466 		1