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Gsk-lsd1

E3L012076
Internal ID: BDB012076
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB012076/BDB012076.sdf
Basic Properties
Compound ID
E3L012076
Internal ID
BDB012076
Molecular formula
C14H20N2
Molecular weight
216.328000
Exact mass
216.162649
XLogP
1.8841
TPSA
24.0600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
16 / 3
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BASFYRLYJAZPPL-UONOGXRCSA-N
SMILES
c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1
Aliases
BDBM256459 (preferred) Gsk-lsd1 (source_name) BDBM256459 (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:BDBM256459 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM256459 Open - 10.7270/Q2VH5TK0 PMID: 26175415
PubChem CID71522234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012076/BDB012076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012076/BDB012076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012076/BDB012076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012076/BDB012076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012076/BDB012076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM256459 EC50 >100000 nM Low DOI: 10.7270/Q2VH5TK0
PMID: 26175415 		1