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BDBM50049064

E3L044930
Internal ID: BDB044930
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB044930/BDB044930.sdf
Basic Properties
Compound ID
E3L044930
Internal ID
BDB044930
Molecular formula
C18H13ClN2O
Molecular weight
308.768000
Exact mass
308.071641
XLogP
4.7059
TPSA
48.6500
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
EC50 unknown 93.00000000 nM
3 activity record(s) imported
InChIKey
IDDUUHHPSKLXPI-UHFFFAOYSA-N
SMILES
O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12
Aliases
BDBM50049064 (preferred) 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde (source_name) BDBM50049064 (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:BDBM50049064 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049064 Open - 10.7270/Q2DN47DP; 10.7270/Q2BK1GFK; 10.1016/j.bmcl.2014.06.009 PMID: 24997686
PubChem CID118709590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044930/BDB044930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044930/BDB044930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044930/BDB044930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044930/BDB044930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044930/BDB044930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049064 EC50 93 nM High DOI: 10.7270/Q2DN47DP 1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049064 EC50 93 nM High DOI: 10.1016/j.bmcl.2014.06.009
PMID: 24997686 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50049064 EC50 93 nM High DOI: 10.7270/Q2BK1GFK 1