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3-(1H-indol-2-ylmethyl)-1-methylindole

E3L044923
Internal ID: BDB044923
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB044923/BDB044923.sdf
Basic Properties
Compound ID
E3L044923
Internal ID
BDB044923
Molecular formula
C18H16N2
Molecular weight
260.340000
Exact mass
260.131349
XLogP
4.2504
TPSA
20.7200
HBA / HBD
0 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 86.00000000 nM
3 activity record(s) imported
InChIKey
XSEDDFYLKCPNEV-UHFFFAOYSA-N
SMILES
Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc21
Aliases
BDBM50049057 (preferred) 3-(1H-indol-2-ylmethyl)-1-methylindole (source_name) BDBM50049057 (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:BDBM50049057 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049057 Open - 10.7270/Q2DN47DP; 10.7270/Q2BK1GFK; 10.1016/j.bmcl.2014.06.009 PMID: 24997686
PubChem CID118709595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044923/BDB044923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044923/BDB044923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044923/BDB044923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044923/BDB044923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044923/BDB044923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049057 EC50 86 nM High DOI: 10.1016/j.bmcl.2014.06.009
PMID: 24997686 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049057 EC50 86 nM High DOI: 10.7270/Q2DN47DP 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049057 EC50 86 nM High DOI: 10.7270/Q2BK1GFK 1