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bis(1H-indol-2-yl)-pyridin-4-ylmethanol

E3L060664
Internal ID: BDB060664
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060664/BDB060664.sdf
Basic Properties
Compound ID
E3L060664
Internal ID
BDB060664
Molecular formula
C22H17N3O
Molecular weight
339.398000
Exact mass
339.137162
XLogP
4.3284
TPSA
64.7000
HBA / HBD
2 / 3
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
EC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
OQKLLSKMLNDJJN-UHFFFAOYSA-N
SMILES
OC(c1ccncc1)(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
Aliases
BDBM50563367 (preferred) bis(1H-indol-2-yl)-pyridin-4-ylmethanol (source_name) BDBM50563367 (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:BDBM50563367 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563367 Open - 10.1016/j.ejmech.2021.113231 PMID: 33582577
PubChem CID135257031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(c1ccncc1)(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060664/BDB060664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060664/BDB060664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060664/BDB060664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060664/BDB060664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060664/BDB060664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563367 EC50 1600 nM Low DOI: 10.1016/j.ejmech.2021.113231
PMID: 33582577 		1