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BDBM50635855

E3L064538
Internal ID: BDB064538
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB064538/BDB064538.sdf
Basic Properties
Compound ID
E3L064538
Internal ID
BDB064538
Molecular formula
C13H10N8S
Molecular weight
310.346000
Exact mass
310.074913
XLogP
1.4660
TPSA
86.6800
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 5820.00000000 nM
1 activity record(s) imported
InChIKey
UZDGLKXJZQASKE-UHFFFAOYSA-N
SMILES
Cn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12
Aliases
BDBM50635855 (preferred) 7-(1-Methyltetrazol-5-yl)sulfanyl-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (source_name) BDBM50635855 (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:BDBM50635855 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635855 Open - 10.7270/Q2X35322 PMID: 38043489
PubChem CID171345204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064538/BDB064538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064538/BDB064538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064538/BDB064538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064538/BDB064538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064538/BDB064538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50635855 IC50 5820 nM Low DOI: 10.7270/Q2X35322
PMID: 38043489 		1