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BDBM50628120

E3L064070
Internal ID: BDB064070
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064070/BDB064070.sdf
Basic Properties
Compound ID
E3L064070
Internal ID
BDB064070
Molecular formula
C19H18BrN3O
Molecular weight
384.277000
Exact mass
383.063324
XLogP
4.8124
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
NBQBLVJLPQAYQY-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(Br)c1
Aliases
BDBM50628120 (preferred) N-(2-bromo-4-methylphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide (source_name) BDBM50628120 (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:BDBM50628120 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628120 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID2430095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064070/BDB064070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064070/BDB064070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064070/BDB064070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064070/BDB064070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064070/BDB064070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628120 EC50 3200 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1