Showing entry for Hortiacine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0020302
Compound NameHortiacine
Structure
FormulaC19H15N3O2
InchiKeyJNHSRGXMKPJTEV-UHFFFAOYSA-N
SMILESCOc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)cccc1
InchiInChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3
IUPAC
Molecular Weight317.12
Pubchem Id378227
Chembl IdCHEMBL85826
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 50131053
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 - 17183.79 - -
reviewed BXGT012754 Transcription factor p65 reviewed Transcription factor RELA - - - 185
reviewed BXGT010286 Signal transducer and activator of transcription 1-alpha/beta reviewed Nucleic acid binding STAT1 - - - <2.83
reviewed BXGT013656 Cytochrome P450 1B1 reviewed Enzyme CYP1B1 - 84 - -
reviewed BXGT006265 Cytochrome P450 1A1 reviewed Enzyme CYP1A1 - 1780 - -
CHEMBL CHEMBL85826
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P04798 BXGT006265 Cytochrome P450 1A1 reviewed Enzyme CYP1A1 IC50 '=' 1780 nM
Q16678 BXGT013656 Cytochrome P450 1B1 reviewed Enzyme CYP1B1 IC50 '=' 84 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 3162 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 1778 nM
P06746 BXGT006496 DNA polymerase beta reviewed Enzyme POLB Potency '=' 79432 nM
P42224 BXGT010286 Signal transducer and activator of transcription 1-alpha/beta reviewed Nucleic acid binding STAT1 EC50 '<' 2 nM
P42224 BXGT010286 Signal transducer and activator of transcription 1-alpha/beta reviewed Nucleic acid binding STAT1 EC50 '>' 76 nM
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 EC50 '>' 55700 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 IC50 '=' 17183 nM
P00811 BXGT005666 Beta-lactamase reviewed - ampC Potency '=' 70794 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 446 nM
P08659 BXGT006805 Luciferin 4-monooxygenase reviewed - Potency '=' 631 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 3548 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 25118 nM
Q04206 BXGT012754 Transcription factor p65 reviewed Transcription factor RELA EC50 '=' 185 nM
P19838 BXGT008526 Nuclear factor NF-kappa-B p105 subunit reviewed Transcription factor NFKB1 EC50 '=' 185 nM
Q00653 BXGT012541 Nuclear factor NF-kappa-B p100 subunit reviewed Transcription factor NFKB2 EC50 '=' 185 nM
P08659 BXGT006805 Luciferin 4-monooxygenase reviewed - Potency - 477 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 14125 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 410 nM
P51151 BXGT010837 Ras-related protein Rab-9A reviewed - RAB9A Potency '=' 251 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency '=' 10000 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 1835 nM
O15118 BXGT004127 NPC intracellular cholesterol transporter 1 reviewed Transporter NPC1 Potency '=' 199 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency - 56234 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 IC50 '=' 2920 nM
P38398 BXGT010037 Breast cancer type 1 susceptibility protein reviewed Enzyme BRCA1 Potency - 631 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 794 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 29092 nM
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 EC50 '>' 18563 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 1584 nM
P17405 BXGT008304 Sphingomyelin phosphodiesterase reviewed Enzyme SMPD1 Potency - 3981 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00875 Glycosmis pseudoracemosa Glycosmis pseudoracemosa Medicinal Plant
BXGF01063 Corydalis persica Corydalis persica Others
BXGF01136 Inula grantioides Inula grantioides Medicinal Plant
BXGF01395 Juniperus horizontalis Juniperus horizontalis Medicinal Plant
BXGF01577 Strychnos spinosa Strychnos spinosa Medicinal Plant
BXGF01714 Amomum daniellii Amomum daniellii Others
BXGF01852 Plectranthus caninus Plectranthus caninus Medicinal Plant
BXGF01935 Lathyrus tingitanus Lathyrus tingitanus Human Edible Plant
BXGF01970 Rauvolfia salicifolia Rauvolfia salicifolia Others
BXGF01990 Balanophora japonica Balanophora japonica Medicinal Plant
BXGF02350 Cota tinctoria Cota tinctoria Medicinal Plant
BXGF03625 Alchornea cordifolia Alchornea cordifolia Medicinal Plant
BXGF03706 Tetradium glabrifolium Tetradium glabrifolium Others
BXGF05188 Corynanthe pachyceras Corynanthe pachyceras Others
BXGF05455 Peucedanum oroselinum Peucedanum oroselinum Others
BXGF05471 Cynoglossum amabile Cynoglossum amabile Medicinal Plant
BXGF05746 Atalantia wightii Atalantia wightii Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease