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BDBM50584144

E3L061554
Internal ID: BDB061554
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061554/BDB061554.sdf
Basic Properties
Compound ID
E3L061554
Internal ID
BDB061554
Molecular formula
C26H22N6O5S3
Molecular weight
594.700000
Exact mass
594.081381
XLogP
5.0892
TPSA
148.3500
HBA / HBD
12 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 6180.00000000 nM
1 activity record(s) imported
InChIKey
GRGSWPPCXIQBLX-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
Aliases
BDBM50584144 (preferred) 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-(phenylcarbamoyl)acetamide (source_name) BDBM50584144 (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:BDBM50584144 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584144 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166631899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061554/BDB061554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061554/BDB061554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061554/BDB061554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061554/BDB061554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061554/BDB061554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584144 IC50 6180 nM Low DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1