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4-(Pyrimidin-2-yloxy)aniline

E3L003393
Internal ID: BDB003393
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003393/BDB003393.sdf
Basic Properties
Compound ID
E3L003393
Internal ID
BDB003393
Molecular formula
C10H9N3O
Molecular weight
187.202000
Exact mass
187.074562
XLogP
1.8511
TPSA
61.0300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 25700.00000000 nM
2 activity record(s) imported
InChIKey
OYPOTUTZLSXURN-UHFFFAOYSA-N
SMILES
Nc1ccc(Oc2ncccn2)cc1
Aliases
BDBM71357 (preferred) 4-(Pyrimidin-2-yloxy)aniline (source_name) BDBM71357 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM71357 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71357 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1484610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(Oc2ncccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003393/BDB003393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003393/BDB003393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003393/BDB003393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003393/BDB003393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003393/BDB003393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71357 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71357 IC50 25700 nM Low DOI: 10.7270/Q2JS9NZB 1