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BDBM50640696

E3L064885
Internal ID: BDB064885
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064885/BDB064885.sdf
Basic Properties
Compound ID
E3L064885
Internal ID
BDB064885
Molecular formula
C35H30O8
Molecular weight
578.617000
Exact mass
578.194068
XLogP
7.3424
TPSA
125.6800
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
PSHRTNAETFCBOD-MXVXFNSUSA-N
SMILES
Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3
Aliases
BDBM50640696 (preferred) [(2S,3R)-3-(3,4-dihydroxyphenyl)-9-methyl-5-propan-2-yl-2,3-dihydronaphtho[1,2-f][1,4]benzodioxin-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (source_name) BDBM50640696 (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:BDBM50640696 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640696 Open - 10.7270/Q2RV0TCX PMID: 38176026
PubChem CID177380850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064885/BDB064885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064885/BDB064885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064885/BDB064885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064885/BDB064885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064885/BDB064885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50640696 IC50 1100 nM Low DOI: 10.7270/Q2RV0TCX
PMID: 38176026 		1