< Back to small molecule database

3,3'-Diindolylmethane

E3L049428
Internal ID: BDB049428
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB049428/BDB049428.sdf
Basic Properties
Compound ID
E3L049428
Internal ID
BDB049428
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
Kd unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
VFTRKSBEFQDZKX-UHFFFAOYSA-N
SMILES
c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
Aliases
BDBM50239186 (preferred) 3,3'-Diindolylmethane (source_name) BDBM50239186 (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:BDBM50239186 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239186 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID3071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049428/BDB049428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049428/BDB049428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049428/BDB049428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049428/BDB049428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049428/BDB049428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50239186 EC50 78000 nM Low DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50239186 Kd 90 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1