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CompoundTarget IDProtein namesProtein familiesGene symbolsGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
Nc1c2c(ncc(n2)CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc(n1)N

Prepared SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C

P00374Dihydrofolate reductase (EC 1.5.1.3)Dihydrofolate reductase familyP003741719Homo sapiens (Human)0.002681831
P22102Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) ...GARS family; AIR synthase family; GART familyP221022618Homo sapiens (Human)0.0008311312
P29274Adenosine receptor A2aG-protein coupled receptor 1 familyP29274135Homo sapiens (Human)0.0006844683
Q04609Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Cell growth-inhibiting gene 27 protein) ...Peptidase M28 family, M28B subfamilyQ046092346Homo sapiens (Human)0.0005701754
P41440Reduced folate transporter (FOLT) (Cyclic dinucleotide:anion antiporter SLC19A1) (Folate:anion antiporter ...Reduced folate carrier (RFC) transporter (TC 2.A.48) familyP414406573Homo sapiens (Human)0.0005495445
P30542Adenosine receptor A1G-protein coupled receptor 1 familyP30542134Homo sapiens (Human)0.0005415026
P04818Thymidylate synthase (TS) (TSase) (EC 2.1.1.45)Thymidylate synthase familyP048187298Homo sapiens (Human)0.0005346147
Q9NUW8Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)Tyrosyl-DNA phosphodiesterase familyQ9NUW855775Homo sapiens (Human)0.0004667628
P15328Folate receptor alpha (FR-alpha) (Adult folate-binding protein) (FBP) (Folate receptor ...Folate receptor familyP153282348Homo sapiens (Human)0.0004525069
Q96NT5Proton-coupled folate transporter (HsPCFT) (hPCFT) (Heme carrier protein 1) (PCFT/HCP1) ...Major facilitator superfamily, SLC46A familyQ96NT5113235Homo sapiens (Human)0.00045250610
O15427Monocarboxylate transporter 4 (MCT 4) (Solute carrier family 16 member ...Major facilitator superfamily, Monocarboxylate porter (TC 2.A.1.13) familyO154279123Homo sapiens (Human)0.00040323311
P02545Prelamin-A/C [Cleaved into: Lamin-A/C (70 kDa lamin) (Renal carcinoma antigen ...Intermediate filament familyP025454000Homo sapiens (Human)0.00036859412
O75496GemininGeminin familyO7549651053Homo sapiens (Human)0.00036329813
Q03431Parathyroid hormone/parathyroid hormone-related peptide receptor (PTH/PTHrP type I receptor) (PTH/PTHr ...G-protein coupled receptor 2 familyQ034315745Homo sapiens (Human)0.00033782114
P040353-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34)HMG-CoA reductase familyP040353156Homo sapiens (Human)0.00032885815
P04637Cellular tumor antigen p53 (Antigen NY-CO-13) (Phosphoprotein p53) (Tumor suppressor ...P53 familyP046377157Homo sapiens (Human)0.00032555816
Q05932Folylpolyglutamate synthase, mitochondrial (EC 6.3.2.17) (Folylpoly-gamma-glutamate synthetase) (FPGS) (Tetrahydrofolylpolyglutamate synthase) ...Folylpolyglutamate synthase familyQ059322356Homo sapiens (Human)0.00032390817
P0DMS8Adenosine receptor A3G-protein coupled receptor 1 familyP0DMS8140Homo sapiens (Human)0.00032134818
P14207Folate receptor beta (FR-beta) (Folate receptor 2) (Folate receptor, fetal/placental) ...Folate receptor familyP142072350Homo sapiens (Human)0.00031971719
Q16637Survival motor neuron protein (Component of gems 1) (Gemin-1)SMN familyQ166376606Homo sapiens (Human)0.00031231320
Q96KQ7Histone-lysine N-methyltransferase EHMT2 (EC 2.1.1.-) (EC 2.1.1.367) (Euchromatic histone-lysine N-methyltransferase ...Class V-like SAM-binding methyltransferase superfamily, Histone-lysine methyltransferase family, Suvar3-9 subfamilyQ96KQ710919Homo sapiens (Human)0.00030576321
Q16236Nuclear factor erythroid 2-related factor 2 (NF-E2-related factor 2) (NFE2-related ...BZIP family, CNC subfamilyQ162364780Homo sapiens (Human)0.00030182922
Q8TDV5Glucose-dependent insulinotropic receptor (G-protein coupled receptor 119)G-protein coupled receptor 1 familyQ8TDV5139760Homo sapiens (Human)0.00030182723
Q9Y3Q0N-acetylated-alpha-linked acidic dipeptidase 2 (EC 3.4.17.21) (Glutamate carboxypeptidase III) (GCPIII) ...Peptidase M28 family, M28B subfamilyQ9Y3Q010003Homo sapiens (Human)0.00029717524
P29275Adenosine receptor A2bG-protein coupled receptor 1 familyP29275136Homo sapiens (Human)0.00029423325
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyP415942915Homo sapiens (Human)0.00028521626
Q9Y253DNA polymerase eta (EC 2.7.7.7) (RAD30 homolog A) (Xeroderma pigmentosum ...DNA polymerase type-Y familyQ9Y2535429Homo sapiens (Human)0.00028107827
Q16581C3a anaphylatoxin chemotactic receptor (C3AR) (C3a-R)G-protein coupled receptor 1 familyQ16581719Homo sapiens (Human)0.00027946428
Q99705Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein ...G-protein coupled receptor 1 familyQ997052847Homo sapiens (Human)0.00027438829
Q8NER1Transient receptor potential cation channel subfamily V member 1 (TrpV1) ...Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamilyQ8NER17442Homo sapiens (Human)0.00027022430
O75874Isocitrate dehydrogenase [NADP] cytoplasmic (IDH) (IDH1) (EC 1.1.1.42) (Cytosolic NADP-isocitrate ...Isocitrate and isopropylmalate dehydrogenases familyO758743417Homo sapiens (Human)0.00026687131
P34913Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) ...AB hydrolase superfamily, Epoxide hydrolase familyP349132053Homo sapiens (Human)0.00026597132
P48736Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) ...PI3/PI4-kinase familyP487365294Homo sapiens (Human)0.0002650533
P54803Galactocerebrosidase (GALCERase) (EC 3.2.1.46) (Galactocerebroside beta-galactosidase) (Galactosylceramidase) (Galactosylceramide beta-galactosidase)Glycosyl hydrolase 59 familyP548032581Homo sapiens (Human)0.00026475134
P49798Regulator of G-protein signaling 4 (RGP4) (RGS4)P497985999Homo sapiens (Human)0.00024455435
P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyP00918760Homo sapiens (Human)0.00024167136
P78527DNA-dependent protein kinase catalytic subunit (DNA-PK catalytic subunit) (DNA-PKcs) (EC ...PI3/PI4-kinase familyP785275591Homo sapiens (Human)0.00023988237
P27695DNA-(apurinic or apyrimidinic site) endonuclease (EC 3.1.11.2) (APEX nuclease) (APEN) ...DNA repair enzymes AP/ExoA familyP27695328Homo sapiens (Human)0.00023943638
P37231Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group ...Nuclear hormone receptor family, NR1 subfamilyP372315468Homo sapiens (Human)0.00023587939
P09429High mobility group protein B1 (High mobility group protein 1) ...HMGB familyP094293146Homo sapiens (Human)0.0002346240
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)0.00023395241
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98) (Protein deacetylase HDAC1) (EC ...Histone deacetylase family, HD type 1 subfamilyQ135473065Homo sapiens (Human)0.00022982642
Q9Y5Y4Prostaglandin D2 receptor 2 (Chemoattractant receptor-homologous molecule expressed on Th2 ...G-protein coupled receptor 1 familyQ9Y5Y411251Homo sapiens (Human)0.00022860643
Q92769Histone deacetylase 2 (HD2) (EC 3.5.1.98) (Protein deacylase HDAC2) (EC ...Histone deacetylase family, HD type 1 subfamilyQ927693066Homo sapiens (Human)0.0002256444
P09874Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like ...ARTD/PARP familyP09874142Homo sapiens (Human)0.00021941245
P14416D(2) dopamine receptor (Dopamine D2 receptor)G-protein coupled receptor 1 familyP144161813Homo sapiens (Human)0.00021922946
Q9Y5N1Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)G-protein coupled receptor 1 familyQ9Y5N111255Homo sapiens (Human)0.0002172247
Q03181Peroxisome proliferator-activated receptor delta (PPAR-delta) (NUCI) (Nuclear hormone receptor 1) ...Nuclear hormone receptor family, NR1 subfamilyQ031815467Homo sapiens (Human)0.00021688648
P504065-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)G-protein coupled receptor 1 familyP504063362Homo sapiens (Human)0.0002112749
Q96QE3ATPase family AAA domain-containing protein 5 (Chromosome fragility-associated gene 1 ...AAA ATPase familyQ96QE379915Homo sapiens (Human)0.00020712950

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
192372025-11-17
20:43:51		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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