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CompoundTarget IDProtein namesProtein familiesGene symbolsGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
n1(nc(c(c1)C(=O)Nc1c(cccc1)c1cc(c(c(c1)F)F)F)C(F)F)C

Prepared SMILES:
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F

Q8NER1Transient receptor potential cation channel subfamily V member 1 (TrpV1) ...Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamilyQ8NER17442Homo sapiens (Human)0.0006727391
Q9NP59Solute carrier family 40 member 1 (Ferroportin-1) (Iron-regulated transporter 1)Ferroportin (FP) (TC 2.A.100) family, SLC40A subfamilyQ9NP5930061Homo sapiens (Human)0.0006455872
P52732Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) ...TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamilyP527323832Homo sapiens (Human)0.0006018343
P25963NF-kappa-B inhibitor alpha (I-kappa-B-alpha) (IkB-alpha) (IkappaBalpha) (Major histocompatibility complex enhancer-binding ...NF-kappa-B inhibitor familyP259634792Homo sapiens (Human)0.0005338514
Q92769Histone deacetylase 2 (HD2) (EC 3.5.1.98) (Protein deacylase HDAC2) (EC ...Histone deacetylase family, HD type 1 subfamilyQ927693066Homo sapiens (Human)0.000518375
P23141Liver carboxylesterase 1 (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Brain carboxylesterase hBr1) ...Type-B carboxylesterase/lipase familyP231411066Homo sapiens (Human)0.000509526
Q96D31Calcium release-activated calcium channel protein 1 (Protein orai-1) (Transmembrane protein ...Orai familyQ96D3184876Homo sapiens (Human)0.0004863917
O00748Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) ...Type-B carboxylesterase/lipase familyO007488824Homo sapiens (Human)0.0004835268
P35354Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (PHS II) ...Prostaglandin G/H synthase familyP353545743Homo sapiens (Human)0.0004685379
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98) (Protein deacetylase HDAC1) (EC ...Histone deacetylase family, HD type 1 subfamilyQ135473065Homo sapiens (Human)0.0003986510
Q04206Transcription factor p65 (Nuclear factor NF-kappa-B p65 subunit) (Nuclear factor ...Q042065970Homo sapiens (Human)0.00039579811
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyP415942915Homo sapiens (Human)0.00036496912
P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyP00918760Homo sapiens (Human)0.00036185513
P20309Muscarinic acetylcholine receptor M3G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM3 ...P203091131Homo sapiens (Human)0.00035304114
P34972Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)G-protein coupled receptor 1 familyP349721269Homo sapiens (Human)0.00033627415
O00519Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Fatty ...Amidase familyO005192166Homo sapiens (Human)0.00033593116
Q02127Dihydroorotate dehydrogenase (quinone), mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase)Dihydroorotate dehydrogenase family, Type 2 subfamilyQ021271723Homo sapiens (Human)0.00032871517
Q92731Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A ...Nuclear hormone receptor family, NR3 subfamilyQ927312100Homo sapiens (Human)0.00032060418
P19099Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (Aldosterone-synthesizing enzyme) (CYPXIB2) ...Cytochrome P450 familyP190991585Homo sapiens (Human)0.0003176719
P1406117-beta-hydroxysteroid dehydrogenase type 1 (17-beta-HSD 1) (EC 1.1.1.51) (20 alpha-hydroxysteroid ...Short-chain dehydrogenases/reductases (SDR) familyP140613292Homo sapiens (Human)0.00031729220
P15538Cytochrome P450 11B1, mitochondrial (CYPXIB1) (Cytochrome P-450c11) (Cytochrome P450C11) (Steroid ...Cytochrome P450 familyP155381584Homo sapiens (Human)0.00031303621
O43614Orexin receptor type 2 (Ox-2-R) (Ox2-R) (Ox2R) (Hypocretin receptor type ...G-protein coupled receptor 1 familyO436143062Homo sapiens (Human)0.00030853522
O14764Gamma-aminobutyric acid receptor subunit delta (GABA(A) receptor subunit delta)Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC ...O147642563Homo sapiens (Human)0.000305423
O43613Orexin/Hypocretin receptor type 1 (Hypocretin receptor type 1) (Orexin receptor ...G-protein coupled receptor 1 familyO436133061Homo sapiens (Human)0.00030364324
P3705917-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD 2) (20 alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) ...Short-chain dehydrogenases/reductases (SDR) familyP370593294Homo sapiens (Human)0.00029814825
Q9Y5Z0Beta-secretase 2 (EC 3.4.23.45) (Aspartic-like protease 56 kDa) (Aspartyl protease ...Peptidase A1 familyQ9Y5Z025825Homo sapiens (Human)0.00029555426
P27338Amine oxidase [flavin-containing] B (EC 1.4.3.21) (EC 1.4.3.4) (Monoamine oxidase ...Flavin monoamine oxidase familyP273384129Homo sapiens (Human)0.00029222427
Q7Z601Probable G-protein coupled receptor 142 (G-protein coupled receptor PGR2)G-protein coupled receptor 1 familyQ7Z601350383Homo sapiens (Human)0.00029130128
P03372Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 ...Nuclear hormone receptor family, NR3 subfamilyP033722099Homo sapiens (Human)0.00029060429
P07550Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor)G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB2 sub-subfamilyP07550154Homo sapiens (Human)0.00028368230
P53671LIM domain kinase 2 (LIMK-2) (EC 2.7.11.1)Protein kinase superfamily, TKL Ser/Thr protein kinase familyP536713985Homo sapiens (Human)0.00028262531
O15379Histone deacetylase 3 (HD3) (EC 3.5.1.98) (Protein deacetylase HDAC3) (EC ...Histone deacetylase family, HD type 1 subfamilyO153798841Homo sapiens (Human)0.00027442932
P05093Steroid 17-alpha-hydroxylase/17,20 lyase (EC 1.14.14.19) (17-alpha-hydroxyprogesterone aldolase) (EC 1.14.14.32) (CYPXVII) ...Cytochrome P450 familyP050931586Homo sapiens (Human)0.00027340833
P00915Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyP00915759Homo sapiens (Human)0.00027204234
P34913Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) ...AB hydrolase superfamily, Epoxide hydrolase familyP349132053Homo sapiens (Human)0.0002708535
P0DMS8Adenosine receptor A3G-protein coupled receptor 1 familyP0DMS8140Homo sapiens (Human)0.00025952836
P19634Sodium/hydrogen exchanger 1 (APNH) (Na(+)/H(+) antiporter, amiloride-sensitive) (Na(+)/H(+) exchanger 1) ...Monovalent cation:proton antiporter 1 (CPA1) transporter (TC 2.A.36) familyP196346548Homo sapiens (Human)0.00025893537
P35968Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyP359683791Homo sapiens (Human)0.0002583238
P15374Ubiquitin carboxyl-terminal hydrolase isozyme L3 (UCH-L3) (EC 3.4.19.12) (Ubiquitin thioesterase ...Peptidase C12 familyP153747347Homo sapiens (Human)0.00025354339
Q96EB6NAD-dependent protein deacetylase sirtuin-1 (hSIRT1) (EC 2.3.1.286) (NAD-dependent protein deacylase ...Sirtuin family, Class I subfamilyQ96EB623411Homo sapiens (Human)0.00025132940
Q9UIF9Bromodomain adjacent to zinc finger domain protein 2A (Transcription termination ...WAL familyQ9UIF911176Homo sapiens (Human)0.00024778641
P27695DNA-(apurinic or apyrimidinic site) endonuclease (EC 3.1.11.2) (APEX nuclease) (APEN) ...DNA repair enzymes AP/ExoA familyP27695328Homo sapiens (Human)0.00024715642
P08684Cytochrome P450 3A4 (EC 1.14.14.1) (1,4-cineole 2-exo-monooxygenase) (1,8-cineole 2-exo-monooxygenase) (EC ...Cytochrome P450 familyP086841576Homo sapiens (Human)0.00024670243
O75496GemininGeminin familyO7549651053Homo sapiens (Human)0.00024159144
P2884511-beta-hydroxysteroid dehydrogenase 1 (11-DH) (11-beta-HSD1) (EC 1.1.1.146) (7-oxosteroid reductase) (EC ...Short-chain dehydrogenases/reductases (SDR) familyP288453290Homo sapiens (Human)0.00023127245
P09874Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like ...ARTD/PARP familyP09874142Homo sapiens (Human)0.00022949546
Q16539Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase ...Q165391432Homo sapiens (Human)0.00022807847
Q16790Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyQ16790768Homo sapiens (Human)0.00022765448
Q12809Potassium voltage-gated channel subfamily H member 2 (Eag homolog) (Ether-a-go-go-related ...Potassium channel family, H (Eag) (TC 1.A.1.20) subfamily, Kv11.1/KCNH2 sub-subfamilyQ128093757Homo sapiens (Human)0.00022361349
P11511Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen ...Cytochrome P450 familyP115111588Homo sapiens (Human)0.00022169350

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
192732025-11-17
21:12:15		Target proteinsBalanced Substructure-Drug-Target Network-Based Inference (bSDTNBI)Global drug-target interaction (DTI) network for the study of AA13 (version 2022)Morgan fingerprint, similar to FCFP_4 Downloadα = 0.3, β = 0.1, γ = -0.5, k = 2, Top 50Download

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