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BDBM50612689

E3L063104
Internal ID: BDB063104
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063104/BDB063104.sdf
Basic Properties
Compound ID
E3L063104
Internal ID
BDB063104
Molecular formula
C18H11N3
Molecular weight
269.307000
Exact mass
269.095297
XLogP
4.5070
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
EC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
HMTOGOKFHJKDBP-UHFFFAOYSA-N
SMILES
c1ccc2c(c1)Nc1nc3ccccc3c3ccnc-2c13
Aliases
BDBM50612689 (preferred) 2,10,20-Triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene (source_name) BDBM50612689 (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:BDBM50612689 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612689 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID134590407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c(c1)Nc1nc3ccccc3c3ccnc-2c13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063104/BDB063104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063104/BDB063104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063104/BDB063104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063104/BDB063104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063104/BDB063104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612689 EC50 10 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1