< Back to small molecule database

BDBM50584185

E3L061595
Internal ID: BDB061595
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061595/BDB061595.sdf
Basic Properties
Compound ID
E3L061595
Internal ID
BDB061595
Molecular formula
C22H15ClN4S3
Molecular weight
467.044000
Exact mass
466.014737
XLogP
6.8771
TPSA
62.4600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
JHOWZLAWEPKZMR-UHFFFAOYSA-N
SMILES
Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1
Aliases
BDBM50584185 (preferred) 4-(4-Chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (source_name) BDBM50584185 (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:BDBM50584185 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584185 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166632246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061595/BDB061595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061595/BDB061595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061595/BDB061595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061595/BDB061595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061595/BDB061595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584185 IC50 66 nM High DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1