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BDBM50584143

E3L061553
Internal ID: BDB061553
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061553/BDB061553.sdf
Basic Properties
Compound ID
E3L061553
Internal ID
BDB061553
Molecular formula
C25H21N5O4S3
Molecular weight
551.675000
Exact mass
551.075567
XLogP
5.3796
TPSA
119.2500
HBA / HBD
11 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 8010.00000000 nM
1 activity record(s) imported
InChIKey
UFWOIYSVUCDACE-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
Aliases
BDBM50584143 (preferred) 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide (source_name) BDBM50584143 (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:BDBM50584143 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584143 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166629757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061553/BDB061553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061553/BDB061553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061553/BDB061553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061553/BDB061553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061553/BDB061553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584143 IC50 8010 nM Low DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1