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N-[4-(4-Morpholinyl)phenyl]-4-pyridinemethanamine

E3L003113
Internal ID: BDB003113
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003113/BDB003113.sdf
Basic Properties
Compound ID
E3L003113
Internal ID
BDB003113
Molecular formula
C16H19N3O
Molecular weight
269.348000
Exact mass
269.152812
XLogP
2.5303
TPSA
37.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YGHPMOCMMSDMAZ-UHFFFAOYSA-N
SMILES
c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1
Aliases
BDBM59414 (preferred) N-[4-(4-Morpholinyl)phenyl]-4-pyridinemethanamine (source_name) BDBM59414 (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:BDBM59414 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59414 Open - 10.7270/Q2HD7T4S
PubChem CID788565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003113/BDB003113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003113/BDB003113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003113/BDB003113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003113/BDB003113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003113/BDB003113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59414 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1