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BDBM50584160

E3L061570
Internal ID: BDB061570
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061570/BDB061570.sdf
Basic Properties
Compound ID
E3L061570
Internal ID
BDB061570
Molecular formula
C28H28N4O3S3
Molecular weight
564.758000
Exact mass
564.132354
XLogP
7.2386
TPSA
90.1500
HBA / HBD
10 / 0
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
XHTKZZSSLHRZSP-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCc3ccc(C(C)(C)C)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
Aliases
BDBM50584160 (preferred) 2-[(4-Tert-butylphenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584160 (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:BDBM50584160 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584160 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166628238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCc3ccc(C(C)(C)C)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061570/BDB061570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061570/BDB061570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061570/BDB061570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061570/BDB061570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061570/BDB061570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584160 IC50 11 nM High DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1