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BDBM50584163

E3L061573
Internal ID: BDB061573
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061573/BDB061573.sdf
Basic Properties
Compound ID
E3L061573
Internal ID
BDB061573
Molecular formula
C26H22N4O5S3
Molecular weight
566.686000
Exact mass
566.075233
XLogP
5.7277
TPSA
116.4500
HBA / HBD
12 / 0
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
GGEWGDSOPKRVBG-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
Aliases
BDBM50584163 (preferred) Methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (source_name) BDBM50584163 (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:BDBM50584163 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584163 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166625262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061573/BDB061573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061573/BDB061573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061573/BDB061573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061573/BDB061573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061573/BDB061573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584163 IC50 5.4 nM Very high DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1