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BDBM50436898

E3L056133
Internal ID: BDB056133
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056133/BDB056133.sdf
Basic Properties
Compound ID
E3L056133
Internal ID
BDB056133
Molecular formula
C21H8N8O3
Molecular weight
420.348000
Exact mass
420.071936
XLogP
-2.4802
TPSA
178.6700
HBA / HBD
4 / 0
Rotatable bonds
13
Heavy atoms / rings
32 / 1
Activity summary
Ki unknown 3650.00000000 nM
2 activity record(s) imported
InChIKey
NJUZJYVAKLYGQG-XIRDDKMYSA-N
SMILES
[C][N][C@@H]([C])C(=O)[N][C@@H]([C]([C])[C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][N]c1ccccc1
Aliases
BDBM50436898 (preferred) BDBM50436898 (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:BDBM50436898 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436898 Open - 10.1016/j.bmcl.2013.04.096 PMID: 23743278
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]([C])[C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][N]c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056133/BDB056133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056133/BDB056133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056133/BDB056133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056133/BDB056133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056133/BDB056133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436898 Ki 21150 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436898 Ki 3650 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1