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Prochloraz

E3L063106
Internal ID: BDB063106
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063106/BDB063106.sdf
Basic Properties
Compound ID
E3L063106
Internal ID
BDB063106
Molecular formula
C15H16Cl3N3O2
Molecular weight
376.671000
Exact mass
375.030810
XLogP
4.6024
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
TVLSRXXIMLFWEO-UHFFFAOYSA-N
SMILES
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
Aliases
BDBM50612691 (preferred) Prochloraz (source_name) BDBM50612691 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50612691 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612691 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID73665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063106/BDB063106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063106/BDB063106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063106/BDB063106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063106/BDB063106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063106/BDB063106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612691 EC50 1000 nM Moderate DOI: 10.7270/Q2154N8M
PMID: 36274276 		1