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BDBM36363

E3L001948
Internal ID: BDB001948
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001948/BDB001948.sdf
Basic Properties
Compound ID
E3L001948
Internal ID
BDB001948
Molecular formula
C23H28N4O2
Molecular weight
392.503000
Exact mass
392.221226
XLogP
2.3886
TPSA
68.1700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YQNRVGJCPCNMKT-LFVJCYFKSA-N
SMILES
C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
Aliases
BDBM36363 (preferred) 2-[(E)-{2-[(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene}methyl]-6-(prop-2-en-1-yl)phenolate (source_name) BDBM36363 (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:BDBM36363 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36363 Open - 10.1016/j.bmcl.2016.08.065 PMID: 27578248
PubChem CID9675990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001948/BDB001948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001948/BDB001948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001948/BDB001948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001948/BDB001948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001948/BDB001948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM36363 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2016.08.065
PMID: 27578248 		1