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7,8-Dehydrorutaecarpine

E3L049427
Internal ID: BDB049427
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB049427/BDB049427.sdf
Basic Properties
Compound ID
E3L049427
Internal ID
BDB049427
Molecular formula
C18H11N3O
Molecular weight
285.306000
Exact mass
285.090212
XLogP
3.4822
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
22 / 5
Activity summary
Kd unknown 19600.00000000 nM
1 activity record(s) imported
InChIKey
KLONOPPMRIDVGM-UHFFFAOYSA-N
SMILES
O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
Aliases
BDBM50239039 (preferred) 7,8-Dehydrorutaecarpine (source_name) BDBM50239039 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50239039 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239039 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID148756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049427/BDB049427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049427/BDB049427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049427/BDB049427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049427/BDB049427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049427/BDB049427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50239039 Kd 19600 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1