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BDBM50642832

E3L064939
Internal ID: BDB064939
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB064939/BDB064939.sdf
Basic Properties
Compound ID
E3L064939
Internal ID
BDB064939
Molecular formula
C17H18BrN9S2
Molecular weight
492.432000
Exact mass
491.030996
XLogP
2.8784
TPSA
89.9200
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
VLCHITJJLDUXRT-UHFFFAOYSA-N
SMILES
CN(C)CCn1nnnc1Sc1ccnc2nc(SCc3ccc(Br)cc3)nn12
Aliases
BDBM50642832 (preferred) 2-[5-[[2-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine (source_name) BDBM50642832 (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:BDBM50642832 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642832 Open - 10.7270/Q2VX0N5S PMID: 38214982
PubChem CID177382137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1nnnc1Sc1ccnc2nc(SCc3ccc(Br)cc3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064939/BDB064939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064939/BDB064939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064939/BDB064939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064939/BDB064939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064939/BDB064939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50642832 IC50 15 nM High DOI: 10.7270/Q2VX0N5S
PMID: 38214982 		1