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6-((4-Chlorophenyl)thio)-5-nitropyrimidin-4-amine

E3L003127
Internal ID: BDB003127
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003127/BDB003127.sdf
Basic Properties
Compound ID
E3L003127
Internal ID
BDB003127
Molecular formula
C10H7ClN4O2S
Molecular weight
282.712000
Exact mass
281.997824
XLogP
2.7716
TPSA
94.9400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
FIDHBYQKLOEZPR-UHFFFAOYSA-N
SMILES
Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
Aliases
BDBM59428 (preferred) 6-((4-Chlorophenyl)thio)-5-nitropyrimidin-4-amine (source_name) BDBM59428 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59428 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59428 Open - 10.7270/Q2HD7T4S
PubChem CID2959049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003127/BDB003127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003127/BDB003127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003127/BDB003127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003127/BDB003127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003127/BDB003127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59428 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1