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BDBM50584168

E3L061578
Internal ID: BDB061578
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061578/BDB061578.sdf
Basic Properties
Compound ID
E3L061578
Internal ID
BDB061578
Molecular formula
C24H23N7O4S2
Molecular weight
537.627000
Exact mass
537.125294
XLogP
4.0167
TPSA
130.0900
HBA / HBD
12 / 0
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
OAODDEWCCAQYKJ-UHFFFAOYSA-N
SMILES
COc1ccc(CSc2nc(Sc3nnnn3C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
Aliases
BDBM50584168 (preferred) 2-[(4-Methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584168 (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:BDBM50584168 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584168 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166626271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CSc2nc(Sc3nnnn3C)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/BDB061578/BDB061578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061578/BDB061578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061578/BDB061578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061578/BDB061578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061578/BDB061578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584168 IC50 31 nM High DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1