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BDBM50584180

E3L061590
Internal ID: BDB061590
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061590/BDB061590.sdf
Basic Properties
Compound ID
E3L061590
Internal ID
BDB061590
Molecular formula
C22H16N4S3
Molecular weight
432.599000
Exact mass
432.053710
XLogP
6.2237
TPSA
62.4600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2790.00000000 nM
1 activity record(s) imported
InChIKey
LVADDHHFVAMHDS-UHFFFAOYSA-N
SMILES
Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccccc3)n2)cc1
Aliases
BDBM50584180 (preferred) 2-[(4-Methylphenyl)methylsulfanyl]-4-phenyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (source_name) BDBM50584180 (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:BDBM50584180 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584180 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166627779 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(-c3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061590/BDB061590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061590/BDB061590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061590/BDB061590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061590/BDB061590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061590/BDB061590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584180 IC50 2790 nM Low DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1