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BDBM59445

E3L003144
Internal ID: BDB003144
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003144/BDB003144.sdf
Basic Properties
Compound ID
E3L003144
Internal ID
BDB003144
Molecular formula
C17H14ClN3O4S2
Molecular weight
423.903000
Exact mass
423.011426
XLogP
4.4497
TPSA
95.1000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VCRYKKJSLYCBHY-UHFFFAOYSA-N
SMILES
Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
Aliases
BDBM59445 (preferred) 1-(4-Chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (source_name) BDBM59445 (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:BDBM59445 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59445 Open - 10.7270/Q2HD7T4S
PubChem CID4088367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003144/BDB003144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003144/BDB003144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003144/BDB003144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003144/BDB003144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003144/BDB003144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59445 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1