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BDBM50530637

E3L059546
Internal ID: BDB059546
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB059546/BDB059546.sdf
Basic Properties
Compound ID
E3L059546
Internal ID
BDB059546
Molecular formula
C24H23FN6S
Molecular weight
446.555000
Exact mass
446.168894
XLogP
5.3202
TPSA
75.6200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
ZDESNDWWUUVJLG-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
Aliases
BDBM50530637 (preferred) 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methyl-4-pyridinyl)pyrimidin-2-amine (source_name) BDBM50530637 (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:BDBM50530637 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530637 Open - 10.1021/acs.jmedchem.9b01099 PMID: 31566384
PubChem CID155568798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059546/BDB059546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059546/BDB059546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059546/BDB059546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059546/BDB059546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059546/BDB059546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50530637 EC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b01099
PMID: 31566384 		2 source records