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CompoundTarget IDProtein nameProtein familyGene symbolGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1

Prepared SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

Q9NY91Solute carrier family 5 member 4Sodium:solute symporter (SSF) (TC 2.A.21) familySLC5A46527;Homo sapiens (Human)2.892331
P19099Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC ...Cytochrome P450 familyCYP11B21585;Homo sapiens (Human)2.785722
P31639Sodium/glucose cotransporter 2 (Na(+)/glucose cotransporter 2) (Low affinity sodium-glucose cotransporter) ...Sodium:solute symporter (SSF) (TC 2.A.21) familySLC5A26524;Homo sapiens (Human)2.76343
P00533Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein ...Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamilyEGFR1956;Homo sapiens (Human)2.393864
P05067Amyloid-beta precursor protein (APP) (ABPP) (APPI) (Alzheimer disease amyloid protein) ...APP familyAPP351;Homo sapiens (Human)2.359855
O43570Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA12771;Homo sapiens (Human)2.188446
Q96GD4Aurora kinase B (EC 2.7.11.1) (Aurora 1) (Aurora- and IPL1-like ...Protein kinase superfamily, Ser/Thr protein kinase family, Aurora subfamilyAURKB9212;Homo sapiens (Human)2.035957
Q92731Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A ...Nuclear hormone receptor family, NR3 subfamilyESR22100;Homo sapiens (Human)1.975138
P49286Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)G-protein coupled receptor 1 familyMTNR1B4544;Homo sapiens (Human)1.907789
Q168756-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (6PF-2-K/Fru-2,6-P2ase 3) (PFK/FBPase 3) (6PF-2-K/Fru-2,6-P2ase brain/placenta-type isozyme) (Renal ...Phosphoglycerate mutase familyPFKFB35209;Homo sapiens (Human)1.9039410
P43166Carbonic anhydrase 7 (EC 4.2.1.1) (Carbonate dehydratase VII) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA7766;Homo sapiens (Human)1.817711
P27169Serum paraoxonase/arylesterase 1 (PON 1) (EC 3.1.1.2) (EC 3.1.1.81) (EC ...Paraoxonase familyPON15444;Homo sapiens (Human)1.6115112
Q16678Cytochrome P450 1B1 (EC 1.14.14.1) (CYPIB1)Cytochrome P450 familyCYP1B11545;Homo sapiens (Human)1.4774513
P04746Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase)Glycosyl hydrolase 13 familyAMY2A279;Homo sapiens (Human)1.4384714
P37058Testosterone 17-beta-dehydrogenase 3 (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 3) (17-beta-HSD ...Short-chain dehydrogenases/reductases (SDR) family, 17-beta-HSD 3 subfamilyHSD17B33293;Homo sapiens (Human)1.4088115
P22303Acetylcholinesterase (AChE) (EC 3.1.1.7)Type-B carboxylesterase/lipase familyACHE43;Homo sapiens (Human)1.3671216
Q9Y5N1Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)G-protein coupled receptor 1 familyHRH311255;Homo sapiens (Human)1.3423517
P03372Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 ...Nuclear hormone receptor family, NR3 subfamilyESR12099;Homo sapiens (Human)1.3141418
P11511Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen ...Cytochrome P450 familyCYP19A11588;Homo sapiens (Human)1.3086219
Q8NER1Transient receptor potential cation channel subfamily V member 1 (TrpV1) ...Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamilyTRPV17442;Homo sapiens (Human)1.2874620
P05091Aldehyde dehydrogenase, mitochondrial (EC 1.2.1.3) (ALDH class 2) (ALDH-E2) (ALDHI)Aldehyde dehydrogenase familyALDH2217;Homo sapiens (Human)1.2849321
P11413Glucose-6-phosphate 1-dehydrogenase (G6PD) (EC 1.1.1.49)Glucose-6-phosphate dehydrogenase familyG6PD2539;Homo sapiens (Human)1.2623222
P32320Cytidine deaminase (EC 3.5.4.5) (Cytidine aminohydrolase)Cytidine and deoxycytidylate deaminase familyCDA978;Homo sapiens (Human)1.244923
P30542Adenosine receptor A1G-protein coupled receptor 1 familyADORA1134;Homo sapiens (Human)1.2200324
P17252Protein kinase C alpha type (PKC-A) (PKC-alpha) (EC 2.7.11.13)Protein kinase superfamily, AGC Ser/Thr protein kinase family, PKC subfamilyPRKCA5578;Homo sapiens (Human)1.2141925
P089085-hydroxytryptamine receptor 1A (5-HT-1A) (5-HT1A) (G-21) (Serotonin receptor 1A)G-protein coupled receptor 1 family, 5-hydroxytryptamine receptor subfamily, HTR1A sub-subfamilyHTR1A3350;Homo sapiens (Human)1.1955826
P07550Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor)G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB2 sub-subfamilyADRB2154;Homo sapiens (Human)1.1863827
P34972Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)G-protein coupled receptor 1 familyCNR21269;Homo sapiens (Human)1.1822928
Q15391P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)G-protein coupled receptor 1 familyP2RY149934;Homo sapiens (Human)1.1711529
Q16539Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase ...MAPK141432;Homo sapiens (Human)1.1593430
P48039Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)G-protein coupled receptor 1 familyMTNR1A4543;Homo sapiens (Human)1.1332131
Q13304Uracil nucleotide/cysteinyl leukotriene receptor (UDP/CysLT receptor) (G-protein coupled receptor 17) ...G-protein coupled receptor 1 familyGPR172840;Homo sapiens (Human)1.1133532
P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA2760;Homo sapiens (Human)1.094533
P15538Cytochrome P450 11B1, mitochondrial (CYPXIB1) (Cytochrome P-450c11) (Cytochrome P450C11) (Steroid ...Cytochrome P450 familyCYP11B11584;Homo sapiens (Human)1.0879134
Q13255Metabotropic glutamate receptor 1 (mGluR1)G-protein coupled receptor 3 familyGRM12911;Homo sapiens (Human)1.0661135
P18031Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) ...Protein-tyrosine phosphatase family, Non-receptor class 1 subfamilyPTPN15770;Homo sapiens (Human)1.0566136
P29274Adenosine receptor A2aG-protein coupled receptor 1 familyADORA2A135;Homo sapiens (Human)1.0353437
P08588Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor)G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB1 sub-subfamilyADRB1153;Homo sapiens (Human)1.013338
P60568Interleukin-2 (IL-2) (T-cell growth factor) (TCGF) (Aldesleukin)IL-2 familyIL23558;Homo sapiens (Human)0.98498239
P14416D(2) dopamine receptor (Dopamine D2 receptor)G-protein coupled receptor 1 familyDRD21813;Homo sapiens (Human)0.97672440
P08842Steryl-sulfatase (EC 3.1.6.2) (Arylsulfatase C) (ASC) (Steroid sulfatase) (Steryl-sulfate sulfohydrolase)Sulfatase familySTS412;Homo sapiens (Human)0.94474741
Q99808Equilibrative nucleoside transporter 1 (Equilibrative nitrobenzylmercaptopurine riboside-sensitive nucleoside transporter) (Equilibrative ...SLC29A/ENT transporter (TC 2.A.57) familySLC29A12030;Homo sapiens (Human)0.94374442
O00519Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide ...Amidase familyFAAH2166;Homo sapiens (Human)0.94235743
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98)Histone deacetylase family, HD type 1 subfamilyHDAC13065;Homo sapiens (Human)0.93458544
P35348Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) ...G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1A sub-subfamilyADRA1A148;Homo sapiens (Human)0.93223845
P09960Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)Peptidase M1 familyLTA4H4048;Homo sapiens (Human)0.92796146
P60842Eukaryotic initiation factor 4A-I (eIF-4A-I) (eIF4A-I) (EC 3.6.4.13) (ATP-dependent RNA ...DEAD box helicase family, eIF4A subfamilyEIF4A11973;Homo sapiens (Human)0.90489247
P09917Arachidonate 5-lipoxygenase (5-LO) (5-lipoxygenase) (EC 1.13.11.34)Lipoxygenase familyALOX5240;Homo sapiens (Human)0.89413748
Q9NY33Dipeptidyl peptidase 3 (EC 3.4.14.4) (Dipeptidyl aminopeptidase III) (Dipeptidyl arylamidase ...Peptidase M49 familyDPP310072;Homo sapiens (Human)0.86619449
P31645Sodium-dependent serotonin transporter (SERT) (5HT transporter) (5HTT) (Solute carrier family ...Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A4 subfamilySLC6A46532;Homo sapiens (Human)0.86334750
P06239Tyrosine-protein kinase Lck (EC 2.7.10.2) (Leukocyte C-terminal Src kinase) (LSK) ...Protein kinase superfamily, Tyr protein kinase family, SRC subfamilyLCK3932;Homo sapiens (Human)0.86289451
O60502Protein O-GlcNAcase (OGA) (EC 3.2.1.169) (Beta-N-acetylglucosaminidase) (Beta-N-acetylhexosaminidase) (Beta-hexosaminidase) (Meningioma-expressed antigen ...Glycosyl hydrolase 84 familyOGA10724;Homo sapiens (Human)0.84751752
P05093Steroid 17-alpha-hydroxylase/17,20 lyase (EC 1.14.14.19) (17-alpha-hydroxyprogesterone aldolase) (EC 1.14.14.32) (CYPXVII) ...Cytochrome P450 familyCYP17A11586;Homo sapiens (Human)0.83667353
P42224Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 ...Transcription factor STAT familySTAT16772;Homo sapiens (Human)0.83415254
O76074cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE)Cyclic nucleotide phosphodiesterase familyPDE5A8654;Homo sapiens (Human)0.83090555
P35368Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor)G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1B sub-subfamilyADRA1B147;Homo sapiens (Human)0.82109256
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 subfamilyKDR3791;Homo sapiens (Human)0.81834257
Q16706Alpha-mannosidase 2 (EC 3.2.1.114) (Golgi alpha-mannosidase II) (AMan II) (Man ...Glycosyl hydrolase 38 familyMAN2A14124;Homo sapiens (Human)0.8170958
Q9HCG7Non-lysosomal glucosylceramidase (NLGase) (EC 3.2.1.45) (Beta-glucocerebrosidase 2) (Beta-glucosidase 2) (Bile ...Non-lysosomal glucosylceramidase familyGBA257704;Homo sapiens (Human)0.79902259
P05177Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) ...Cytochrome P450 familyCYP1A21544;Homo sapiens (Human)0.79687660
P45452Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)Peptidase M10A familyMMP134322;Homo sapiens (Human)0.79432361
Q15722Leukotriene B4 receptor 1 (LTB4-R 1) (LTB4-R1) (Chemoattractant receptor-like 1) ...G-protein coupled receptor 1 familyLTB4R1241;Homo sapiens (Human)0.789862
P00813Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase)Metallo-dependent hydrolases superfamily, Adenosine and AMP deaminases familyADA100;Homo sapiens (Human)0.77982963
O43451Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase); Glucoamylase (EC 3.2.1.3) ...Glycosyl hydrolase 31 familyMGAM8972;Homo sapiens (Human)0.7647964
P21554Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)G-protein coupled receptor 1 familyCNR11268;Homo sapiens (Human)0.75901165
P22748Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonate dehydratase IV) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA4762;Homo sapiens (Human)0.75567866
P04062Lysosomal acid glucosylceramidase (Lysosomal acid GCase) (EC 3.2.1.45) (Acid beta-glucosidase) ...Glycosyl hydrolase 30 familyGBA2629;Homo sapiens (Human)0.75555767
P14174Macrophage migration inhibitory factor (MIF) (EC 5.3.2.1) (Glycosylation-inhibiting factor) (GIF) ...MIF familyMIF4282;Homo sapiens (Human)0.73235668
P09619Platelet-derived growth factor receptor beta (PDGF-R-beta) (PDGFR-beta) (EC 2.7.10.1) (Beta ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyPDGFRB5159;Homo sapiens (Human)0.71791969
P13866Sodium/glucose cotransporter 1 (Na(+)/glucose cotransporter 1) (High affinity sodium-glucose cotransporter) ...Sodium:solute symporter (SSF) (TC 2.A.21) familySLC5A16523;Homo sapiens (Human)0.7069770
P25100Alpha-1D adrenergic receptor (Alpha-1A adrenergic receptor) (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) ...G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1D sub-subfamilyADRA1D146;Homo sapiens (Human)0.69388671
Q99720Sigma non-opioid intracellular receptor 1 (Aging-associated gene 8 protein) (SR31747-binding ...ERG2 familySIGMAR110280;Homo sapiens (Human)0.68294572
Q92769Histone deacetylase 2 (HD2) (EC 3.5.1.98)Histone deacetylase family, HD type 1 subfamilyHDAC23066;Homo sapiens (Human)0.68281173
P53779Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase ...MAPK105602;Homo sapiens (Human)0.67979974
Q9NUW8Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)Tyrosyl-DNA phosphodiesterase familyTDP155775;Homo sapiens (Human)0.67884375
P37231Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group ...Nuclear hormone receptor family, NR1 subfamilyPPARG5468;Homo sapiens (Human)0.67564476
P23219Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin H2 ...Prostaglandin G/H synthase familyPTGS15742;Homo sapiens (Human)0.67222377
P55263Adenosine kinase (AK) (EC 2.7.1.20) (Adenosine 5'-phosphotransferase)Carbohydrate kinase PfkB familyADK132;Homo sapiens (Human)0.66271278
P47712Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase ...PLA2G4A5321;Homo sapiens (Human)0.65720979
P27338Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) ...Flavin monoamine oxidase familyMAOB4129;Homo sapiens (Human)0.64982780
O95271Poly [ADP-ribose] polymerase tankyrase-1 (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like 5) ...TNKS8658;Homo sapiens (Human)0.64358481
P52732Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) ...TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamilyKIF113832;Homo sapiens (Human)0.6403882
P48449Lanosterol synthase (EC 5.4.99.7) (2,3-epoxysqualene--lanosterol cyclase) (Oxidosqualene--lanosterol cyclase) (OSC) (hOSC)Terpene cyclase/mutase familyLSS4047;Homo sapiens (Human)0.63782383
P04183Thymidine kinase, cytosolic (EC 2.7.1.21)Thymidine kinase familyTK17083;Homo sapiens (Human)0.63596684
P504065-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)G-protein coupled receptor 1 familyHTR63362;Homo sapiens (Human)0.62176785
P48736Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) ...PI3/PI4-kinase familyPIK3CG5294;Homo sapiens (Human)0.62115286
P12931Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src)Protein kinase superfamily, Tyr protein kinase family, SRC subfamilySRC6714;Homo sapiens (Human)0.61906187
Q04609Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Cell growth-inhibiting gene 27 protein) ...Peptidase M28 family, M28B subfamilyFOLH12346;Homo sapiens (Human)0.61268288
P04798Cytochrome P450 1A1 (EC 1.14.14.1) (CYPIA1) (Cytochrome P450 form 6) ...Cytochrome P450 familyCYP1A11543;Homo sapiens (Human)0.60811189
P14061Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) (17-beta-hydroxysteroid dehydrogenase type 1) (17-beta-HSD ...Short-chain dehydrogenases/reductases (SDR) familyHSD17B13292;Homo sapiens (Human)0.59699390
P21397Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) ...Flavin monoamine oxidase familyMAOA4128;Homo sapiens (Human)0.59147991
P27815cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.53) (DPDE2) (PDE46)Cyclic nucleotide phosphodiesterase family, PDE4 subfamilyPDE4A5141;Homo sapiens (Human)0.58852692
P282215-hydroxytryptamine receptor 1D (5-HT-1D) (5-HT1D) (Serotonin 1D alpha receptor) (5-HT-1D-alpha) ...G-protein coupled receptor 1 familyHTR1D3352;Homo sapiens (Human)0.58811193
Q02127Dihydroorotate dehydrogenase (quinone), mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase)Dihydroorotate dehydrogenase family, Type 2 subfamilyDHODH1723;Homo sapiens (Human)0.58602694
Q99705Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein ...G-protein coupled receptor 1 familyMCHR12847;Homo sapiens (Human)0.57584695
P415955-hydroxytryptamine receptor 2B (5-HT-2B) (5-HT2B) (Serotonin receptor 2B)G-protein coupled receptor 1 familyHTR2B3357;Homo sapiens (Human)0.57304896
Q9NZ08Endoplasmic reticulum aminopeptidase 1 (EC 3.4.11.-) (ARTS-1) (Adipocyte-derived leucine aminopeptidase) ...Peptidase M1 familyERAP151752;Homo sapiens (Human)0.57246297
P35462D(3) dopamine receptor (Dopamine D3 receptor)G-protein coupled receptor 1 familyDRD31814;Homo sapiens (Human)0.5658998
P0DMS8Adenosine receptor A3G-protein coupled receptor 1 familyADORA3140;Homo sapiens (Human)0.56588899
Q9HAS3Solute carrier family 28 member 3 (Concentrative Na(+)-nucleoside cotransporter 3) ...Concentrative nucleoside transporter (CNT) (TC 2.A.41) familySLC28A364078;Homo sapiens (Human)0.562303100

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
244582026-08-13
22:56:59		Target proteinsWeighted Substructure-Drug-Target Network-Based Inference (wSDTNBI)Global drug-target interaction (DTI) network (version 2020)Morgan fingerprint, similar to FCFP_4 Downloadα = 0.4, β = 0.2, γ = -0.5, k = 2, Top 100Download

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