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3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole

E3L044924
Internal ID: BDB044924
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB044924/BDB044924.sdf
Basic Properties
Compound ID
E3L044924
Internal ID
BDB044924
Molecular formula
C18H16N2O
Molecular weight
276.339000
Exact mass
276.126263
XLogP
4.2486
TPSA
40.8100
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 94.00000000 nM
3 activity record(s) imported
InChIKey
XKHNUOWONZJDIJ-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Aliases
BDBM50049058 (preferred) 3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole (source_name) BDBM50049058 (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:BDBM50049058 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049058 Open - 10.7270/Q2DN47DP; 10.7270/Q2BK1GFK; 10.1016/j.bmcl.2014.06.009 PMID: 24997686
PubChem CID12989853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044924/BDB044924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044924/BDB044924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044924/BDB044924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044924/BDB044924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044924/BDB044924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049058 EC50 94 nM High DOI: 10.7270/Q2DN47DP 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049058 EC50 94 nM High DOI: 10.7270/Q2BK1GFK 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049058 EC50 94 nM High DOI: 10.1016/j.bmcl.2014.06.009
PMID: 24997686 		1