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BDBM59415

E3L003114
Internal ID: BDB003114
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003114/BDB003114.sdf
Basic Properties
Compound ID
E3L003114
Internal ID
BDB003114
Molecular formula
C19H25N3S
Molecular weight
327.497000
Exact mass
327.176919
XLogP
4.1101
TPSA
21.0600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
RGXIZYCMZRSMQS-UHFFFAOYSA-N
SMILES
CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
Aliases
BDBM59415 (preferred) 1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (source_name) BDBM59415 (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:BDBM59415 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59415 Open - 10.7270/Q2HD7T4S
PubChem CID938946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003114/BDB003114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003114/BDB003114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003114/BDB003114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003114/BDB003114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003114/BDB003114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59415 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1