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BDBM50465640

E3L057294
Internal ID: BDB057294
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057294/BDB057294.sdf
Basic Properties
Compound ID
E3L057294
Internal ID
BDB057294
Molecular formula
C28H13N8O4
Molecular weight
525.464000
Exact mass
525.105976
XLogP
-1.5162
TPSA
193.0800
HBA / HBD
5 / 0
Rotatable bonds
12
Heavy atoms / rings
40 / 3
Activity summary
Kd unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
KLTWEUTYDDDQDZ-ZMVGRULKSA-N
SMILES
[C][N][C@@H]([C])C(=O)[N][C@@H]([C]c1ccc(N=C([N])[N])cc1)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C]c1ccccc1)C([N])=O
Aliases
BDBM50465640 (preferred) BDBM50465640 (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:BDBM50465640 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465640 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][N][C@@H]([C])C(=O)[N][C@@H]([C]c1ccc(N=C([N])[N])cc1)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C]c1ccccc1)C([N])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057294/BDB057294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057294/BDB057294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057294/BDB057294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057294/BDB057294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057294/BDB057294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465640 Kd 182 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1