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BDBM59438

E3L003137
Internal ID: BDB003137
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003137/BDB003137.sdf
Basic Properties
Compound ID
E3L003137
Internal ID
BDB003137
Molecular formula
C22H36N4OS
Molecular weight
404.624000
Exact mass
404.260983
XLogP
3.7121
TPSA
39.7700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
UXGXCSOCOQWEDV-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1
Aliases
BDBM59438 (preferred) N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-N'-(4-ethoxyphenyl)thiourea (source_name) BDBM59438 (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:BDBM59438 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59438 Open - 10.7270/Q2HD7T4S
PubChem CID12005201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003137/BDB003137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003137/BDB003137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003137/BDB003137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003137/BDB003137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003137/BDB003137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59438 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1