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Tapinarof

E3L062586
Internal ID: BDB062586
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062586/BDB062586.sdf
Basic Properties
Compound ID
E3L062586
Internal ID
BDB062586
Molecular formula
C17H18O2
Molecular weight
254.329000
Exact mass
254.130680
XLogP
4.3916
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
ZISJNXNHJRQYJO-CMDGGOBGSA-N
SMILES
CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
Aliases
BDBM50603566 (preferred) Tapinarof (source_name) BDBM50603566 (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:BDBM50603566 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603566 Open - 10.7270/Q2BP06WR; 10.1016/j.bmcl.2023.129383; 10.7270/Q2F76J8J PMID: 35123295; 37348572; 39137454
PubChem CID6439522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062586/BDB062586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062586/BDB062586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062586/BDB062586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062586/BDB062586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062586/BDB062586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603566 EC50 13 nM High DOI: 10.7270/Q2F76J8J
PMID: 39137454 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603566 EC50 27 nM High DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603566 EC50 27 nM High DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1