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BDBM59460

E3L003159
Internal ID: BDB003159
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003159/BDB003159.sdf
Basic Properties
Compound ID
E3L003159
Internal ID
BDB003159
Molecular formula
C12H13N7O3
Molecular weight
303.282000
Exact mass
303.107987
XLogP
1.1603
TPSA
129.9400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DVEOMWQIODHFPV-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)N[N-][C+](C)Cn2nnc([N+](=O)[O-])n2)cc1
Aliases
BDBM59460 (preferred) BDBM59460 (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:BDBM59460 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59460 Open - 10.7270/Q2HD7T4S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N[N-][C+](C)Cn2nnc([N+](=O)[O-])n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003159/BDB003159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003159/BDB003159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003159/BDB003159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003159/BDB003159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003159/BDB003159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59460 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1