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BDBM50584141

E3L061551
Internal ID: BDB061551
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061551/BDB061551.sdf
Basic Properties
Compound ID
E3L061551
Internal ID
BDB061551
Molecular formula
C23H21N5O4S3
Molecular weight
527.653000
Exact mass
527.075567
XLogP
5.5459
TPSA
116.1800
HBA / HBD
12 / 0
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 412.00000000 nM
1 activity record(s) imported
InChIKey
LOJWLDSZVBUUFP-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCc3c(C)noc3C)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
Aliases
BDBM50584141 (preferred) 2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584141 (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:BDBM50584141 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584141 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166633228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCc3c(C)noc3C)nc(Sc3nccs3)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061551/BDB061551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061551/BDB061551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061551/BDB061551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061551/BDB061551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061551/BDB061551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584141 IC50 412 nM Moderate DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1