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Lhd-221

E3L063113
Internal ID: BDB063113
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063113/BDB063113.sdf
Basic Properties
Compound ID
E3L063113
Internal ID
BDB063113
Molecular formula
C24H23N5OS
Molecular weight
429.549000
Exact mass
429.162331
XLogP
5.6491
TPSA
75.8600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 127.00000000 nM
1 activity record(s) imported
InChIKey
BGFHMYJZJZLMHW-UHFFFAOYSA-N
SMILES
CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21
Aliases
BDBM50612699 (preferred) Lhd-221 (source_name) BDBM50612699 (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:BDBM50612699 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612699 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID46199207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063113/BDB063113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063113/BDB063113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063113/BDB063113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063113/BDB063113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063113/BDB063113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612699 IC50 127 nM Moderate DOI: 10.7270/Q2154N8M
PMID: 36274276 		1