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4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine

E3L062904
Internal ID: BDB062904
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062904/BDB062904.sdf
Basic Properties
Compound ID
E3L062904
Internal ID
BDB062904
Molecular formula
C10H11N3
Molecular weight
173.219000
Exact mass
173.095297
XLogP
1.6693
TPSA
43.8400
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
WEFJHPBVOKVCLZ-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2ccc(N)cc2)n1
Aliases
BDBM50607377 (preferred) 4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine (source_name) BDBM50607377 (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:BDBM50607377 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607377 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID18526375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2ccc(N)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062904/BDB062904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062904/BDB062904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062904/BDB062904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062904/BDB062904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062904/BDB062904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607377 Kd 1000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1