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WS-383 (free base)

E3L063524
Internal ID: BDB063524
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB063524/BDB063524.sdf
Basic Properties
Compound ID
E3L063524
Internal ID
BDB063524
Molecular formula
C18H20ClN9S2
Molecular weight
462.008000
Exact mass
461.097161
XLogP
3.0777
TPSA
89.9200
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
MGESDQAAIJOGJA-UHFFFAOYSA-N
SMILES
Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1
Aliases
BDBM50621125 (preferred) WS-383 (free base) (source_name) BDBM50621125 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621125 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621125 Open - 10.7270/Q2X35322; 10.7270/Q2VX0N5S PMID: 38043489; 38214982
PubChem CID138319704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063524/BDB063524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063524/BDB063524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063524/BDB063524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063524/BDB063524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063524/BDB063524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50621125 IC50 11 nM High DOI: 10.7270/Q2X35322
PMID: 38043489 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50621125 IC50 11 nM High DOI: 10.7270/Q2VX0N5S
PMID: 38214982 		1