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Gsk-2879552

E3L047098
Internal ID: BDB047098
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047098/BDB047098.sdf
Basic Properties
Compound ID
E3L047098
Internal ID
BDB047098
Molecular formula
C23H28N2O2
Molecular weight
364.489000
Exact mass
364.215078
XLogP
3.7425
TPSA
52.5700
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 4
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LRULVYSBRWUVGR-FCHUYYIVSA-N
SMILES
O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Aliases
BDBM50158869 (preferred) Gsk-2879552 (source_name) BDBM50158869 (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:BDBM50158869 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158869 Open - 10.7270/Q2VH5TK0 PMID: 26175415
PubChem CID66571643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047098/BDB047098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047098/BDB047098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047098/BDB047098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047098/BDB047098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047098/BDB047098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50158869 EC50 >100000 nM Low DOI: 10.7270/Q2VH5TK0
PMID: 26175415 		1