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3-((1H-Indol-2-yl)methyl)-1H-indole

E3L044926
Internal ID: BDB044926
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB044926/BDB044926.sdf
Basic Properties
Compound ID
E3L044926
Internal ID
BDB044926
Molecular formula
C17H14N2
Molecular weight
246.313000
Exact mass
246.115698
XLogP
4.2400
TPSA
31.5800
HBA / HBD
0 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 4
Activity summary
EC50 unknown 215.00000000 nM
3 activity record(s) imported
InChIKey
SHXKYUYEFDONQC-UHFFFAOYSA-N
SMILES
c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1
Aliases
BDBM50049060 (preferred) 3-((1H-Indol-2-yl)methyl)-1H-indole (source_name) BDBM50049060 (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:BDBM50049060 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049060 Open - 10.7270/Q2DN47DP; 10.7270/Q2BK1GFK; 10.1016/j.bmcl.2014.06.009 PMID: 24997686
PubChem CID10900930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044926/BDB044926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044926/BDB044926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044926/BDB044926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044926/BDB044926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044926/BDB044926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049060 EC50 215 nM Moderate DOI: 10.7270/Q2BK1GFK 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049060 EC50 215 nM Moderate DOI: 10.7270/Q2DN47DP 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049060 EC50 215 nM Moderate DOI: 10.1016/j.bmcl.2014.06.009
PMID: 24997686 		1