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6-(2,3-Dimethylphenoxy)pyridin-3-amine

E3L062908
Internal ID: BDB062908
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062908/BDB062908.sdf
Basic Properties
Compound ID
E3L062908
Internal ID
BDB062908
Molecular formula
C13H14N2O
Molecular weight
214.268000
Exact mass
214.110613
XLogP
3.0729
TPSA
48.1400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 900000.00000000 nM
1 activity record(s) imported
InChIKey
XINLHLGITRDWJY-UHFFFAOYSA-N
SMILES
Cc1cccc(Oc2ccc(N)cn2)c1C
Aliases
BDBM50607381 (preferred) 6-(2,3-Dimethylphenoxy)pyridin-3-amine (source_name) BDBM50607381 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607381 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607381 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2800167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Oc2ccc(N)cn2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062908/BDB062908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062908/BDB062908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062908/BDB062908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062908/BDB062908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062908/BDB062908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607381 Kd 900000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1