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BDBM50049062

E3L044928
Internal ID: BDB044928
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB044928/BDB044928.sdf
Basic Properties
Compound ID
E3L044928
Internal ID
BDB044928
Molecular formula
C19H16N2O2
Molecular weight
304.349000
Exact mass
304.121178
XLogP
4.0611
TPSA
57.8800
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 230.00000000 nM
3 activity record(s) imported
InChIKey
YSCCCRCXQOQKCP-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Aliases
BDBM50049062 (preferred) 2-[(5-methoxy-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde (source_name) BDBM50049062 (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:BDBM50049062 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049062 Open - 10.7270/Q2DN47DP; 10.7270/Q2BK1GFK; 10.1016/j.bmcl.2014.06.009 PMID: 24997686
PubChem CID118709592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044928/BDB044928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044928/BDB044928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044928/BDB044928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044928/BDB044928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044928/BDB044928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049062 EC50 230 nM Moderate DOI: 10.7270/Q2DN47DP 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049062 EC50 230 nM Moderate DOI: 10.1016/j.bmcl.2014.06.009
PMID: 24997686 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049062 EC50 230 nM Moderate DOI: 10.7270/Q2BK1GFK 1