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BDBM59477

E3L003176
Internal ID: BDB003176
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003176/BDB003176.sdf
Basic Properties
Compound ID
E3L003176
Internal ID
BDB003176
Molecular formula
C21H23N3O3
Molecular weight
365.433000
Exact mass
365.173942
XLogP
2.9009
TPSA
72.8800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
SBZCRTNWUMXPLR-KHPPLWFESA-N
SMILES
Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
Aliases
BDBM59477 (preferred) (Z)-4-[4-[4-(2-methylphenyl)piperazin-1-yl]anilino]-4-oxobut-2-enoic acid (source_name) BDBM59477 (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:BDBM59477 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59477 Open - 10.7270/Q2HD7T4S
PubChem CID1820245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003176/BDB003176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003176/BDB003176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003176/BDB003176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003176/BDB003176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003176/BDB003176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59477 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1