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BDBM59465

E3L003164
Internal ID: BDB003164
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003164/BDB003164.sdf
Basic Properties
Compound ID
E3L003164
Internal ID
BDB003164
Molecular formula
C20H27N3O
Molecular weight
325.456000
Exact mass
325.215412
XLogP
4.1199
TPSA
53.4900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QVVXTDDLTKDPGI-UHFFFAOYSA-N
SMILES
C=C(C)C1CC=C(C)C(=NNC(=O)CNc2ccc(C)cc2C)C1
Aliases
BDBM59465 (preferred) BDBM59465 (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:BDBM59465 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59465 Open - 10.7270/Q2HD7T4S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C1CC=C(C)C(=NNC(=O)CNc2ccc(C)cc2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003164/BDB003164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003164/BDB003164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003164/BDB003164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003164/BDB003164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003164/BDB003164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59465 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1