Job ID(s):

Get results

Results

Download as: CSV TSV

CompoundTarget IDProtein namesProtein familiesGene symbolsGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
C(=O)([C@@H](NC(=O)c1ccc(cc1)N(C)Cc1nc2c(nc(nc2[nH]c1=O)N)N)CCC(=O)O)O

Prepared SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1nc2c(N)nc(nc2[nH]c1=O)N)C

P00374Dihydrofolate reductase (EC 1.5.1.3)Dihydrofolate reductase familyP003741719Homo sapiens (Human)0.001932171
P22102Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) ...GARS family; AIR synthase family; GART familyP221022618Homo sapiens (Human)0.000810772
P29274Adenosine receptor A2aG-protein coupled receptor 1 familyP29274135Homo sapiens (Human)0.0006398833
P30542Adenosine receptor A1G-protein coupled receptor 1 familyP30542134Homo sapiens (Human)0.0006027134
Q04609Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Cell growth-inhibiting gene 27 protein) ...Peptidase M28 family, M28B subfamilyQ046092346Homo sapiens (Human)0.0005402865
P04818Thymidylate synthase (TS) (TSase) (EC 2.1.1.45)Thymidylate synthase familyP048187298Homo sapiens (Human)0.0005243276
P10827Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A ...Nuclear hormone receptor family, NR1 subfamilyP108277067Homo sapiens (Human)0.0004396687
P0DMS8Adenosine receptor A3G-protein coupled receptor 1 familyP0DMS8140Homo sapiens (Human)0.0004068228
Q9NUW8Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)Tyrosyl-DNA phosphodiesterase familyQ9NUW855775Homo sapiens (Human)0.0003989449
O75496GemininGeminin familyO7549651053Homo sapiens (Human)0.00038454510
O15427Monocarboxylate transporter 4 (MCT 4) (Solute carrier family 16 member ...Major facilitator superfamily, Monocarboxylate porter (TC 2.A.1.13) familyO154279123Homo sapiens (Human)0.00038416111
P02545Prelamin-A/C [Cleaved into: Lamin-A/C (70 kDa lamin) (Renal carcinoma antigen ...Intermediate filament familyP025454000Homo sapiens (Human)0.00034374112
P29275Adenosine receptor A2bG-protein coupled receptor 1 familyP29275136Homo sapiens (Human)0.00033366913
P41440Reduced folate transporter (FOLT) (Cyclic dinucleotide:anion antiporter SLC19A1) (Folate:anion antiporter ...Reduced folate carrier (RFC) transporter (TC 2.A.48) familyP414406573Homo sapiens (Human)0.00032767914
P15328Folate receptor alpha (FR-alpha) (Adult folate-binding protein) (FBP) (Folate receptor ...Folate receptor familyP153282348Homo sapiens (Human)0.00031886115
Q96NT5Proton-coupled folate transporter (HsPCFT) (hPCFT) (Heme carrier protein 1) (PCFT/HCP1) ...Major facilitator superfamily, SLC46A familyQ96NT5113235Homo sapiens (Human)0.00031886116
P040353-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34)HMG-CoA reductase familyP040353156Homo sapiens (Human)0.00031085317
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)0.00029386218
P78527DNA-dependent protein kinase catalytic subunit (DNA-PK catalytic subunit) (DNA-PKcs) (EC ...PI3/PI4-kinase familyP785275591Homo sapiens (Human)0.00029362319
P09874Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like ...ARTD/PARP familyP09874142Homo sapiens (Human)0.00029205720
Q9Y3Q0N-acetylated-alpha-linked acidic dipeptidase 2 (EC 3.4.17.21) (Glutamate carboxypeptidase III) (GCPIII) ...Peptidase M28 family, M28B subfamilyQ9Y3Q010003Homo sapiens (Human)0.00028125521
P33981Dual specificity protein kinase TTK (EC 2.7.12.1) (Phosphotyrosine picked threonine-protein ...Protein kinase superfamily, Ser/Thr protein kinase familyP339817272Homo sapiens (Human)0.00027965522
P10828Thyroid hormone receptor beta (Nuclear receptor subfamily 1 group A ...Nuclear hormone receptor family, NR1 subfamilyP108287068Homo sapiens (Human)0.00027516523
Q16581C3a anaphylatoxin chemotactic receptor (C3AR) (C3a-R)G-protein coupled receptor 1 familyQ16581719Homo sapiens (Human)0.00026606824
P16455Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase)MGMT familyP164554255Homo sapiens (Human)0.00026568925
P27695DNA-(apurinic or apyrimidinic site) endonuclease (EC 3.1.11.2) (APEX nuclease) (APEN) ...DNA repair enzymes AP/ExoA familyP27695328Homo sapiens (Human)0.00026287726
Q99705Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein ...G-protein coupled receptor 1 familyQ997052847Homo sapiens (Human)0.0002618627
Q03431Parathyroid hormone/parathyroid hormone-related peptide receptor (PTH/PTHrP type I receptor) (PTH/PTHr ...G-protein coupled receptor 2 familyQ034315745Homo sapiens (Human)0.0002543428
P14207Folate receptor beta (FR-beta) (Folate receptor 2) (Folate receptor, fetal/placental) ...Folate receptor familyP142072350Homo sapiens (Human)0.0002510929
P05177Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) ...Cytochrome P450 familyP051771544Homo sapiens (Human)0.00025037430
P54803Galactocerebrosidase (GALCERase) (EC 3.2.1.46) (Galactocerebroside beta-galactosidase) (Galactosylceramidase) (Galactosylceramide beta-galactosidase)Glycosyl hydrolase 59 familyP548032581Homo sapiens (Human)0.00024954331
Q8NER1Transient receptor potential cation channel subfamily V member 1 (TrpV1) ...Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamilyQ8NER17442Homo sapiens (Human)0.00024880832
P48736Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) ...PI3/PI4-kinase familyP487365294Homo sapiens (Human)0.00024552733
P49841Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) (Serine/threonine-protein kinase ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, GSK-3 subfamilyP498412932Homo sapiens (Human)0.00024328634
Q16637Survival motor neuron protein (Component of gems 1) (Gemin-1)SMN familyQ166376606Homo sapiens (Human)0.00024280435
P16473Thyrotropin receptor (Thyroid-stimulating hormone receptor) (TSH-R)G-protein coupled receptor 1 family, FSH/LSH/TSH subfamilyP164737253Homo sapiens (Human)0.00024271336
P34913Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) ...AB hydrolase superfamily, Epoxide hydrolase familyP349132053Homo sapiens (Human)0.00024176737
P04637Cellular tumor antigen p53 (Antigen NY-CO-13) (Phosphoprotein p53) (Tumor suppressor ...P53 familyP046377157Homo sapiens (Human)0.00023280338
Q16236Nuclear factor erythroid 2-related factor 2 (NF-E2-related factor 2) (NFE2-related ...BZIP family, CNC subfamilyQ162364780Homo sapiens (Human)0.00023174439
Q9Y5N1Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)G-protein coupled receptor 1 familyQ9Y5N111255Homo sapiens (Human)0.00023171940
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyP415942915Homo sapiens (Human)0.00023139641
P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyP00918760Homo sapiens (Human)0.0002252442
P15056Serine/threonine-protein kinase B-raf (EC 2.7.11.1) (Proto-oncogene B-Raf) (p94) (v-Raf murine ...Protein kinase superfamily, TKL Ser/Thr protein kinase family, RAF subfamilyP15056673Homo sapiens (Human)0.00022479743
P14416D(2) dopamine receptor (Dopamine D2 receptor)G-protein coupled receptor 1 familyP144161813Homo sapiens (Human)0.00022109244
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)0.00021984745
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98) (Protein deacetylase HDAC1) (EC ...Histone deacetylase family, HD type 1 subfamilyQ135473065Homo sapiens (Human)0.00021568746
P49798Regulator of G-protein signaling 4 (RGP4) (RGS4)P497985999Homo sapiens (Human)0.00021296547
P37231Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group ...Nuclear hormone receptor family, NR1 subfamilyP372315468Homo sapiens (Human)0.00021189848
Q92769Histone deacetylase 2 (HD2) (EC 3.5.1.98) (Protein deacylase HDAC2) (EC ...Histone deacetylase family, HD type 1 subfamilyQ927693066Homo sapiens (Human)0.0002107749
P27338Amine oxidase [flavin-containing] B (EC 1.4.3.21) (EC 1.4.3.4) (Monoamine oxidase ...Flavin monoamine oxidase familyP273384129Homo sapiens (Human)0.00021002850

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
192392025-11-17
20:45:13		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

Page last updated at 2023-11-29 11:11:44 (Asia/Shanghai) | Unique visitor: 349394 | Page view: 2643031

Copyright © 2019-2023 Laboratory of Molecular Modeling and Design, School of Pharmacy,
East China University of Science and Technology. All rights reserved.