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CompoundTarget IDProtein nameProtein familyGene symbolGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
[C@H]1(CC[C@]2(C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](CC[C@H](C(C)C)CC)C)[C@@]4(C)CC[C@H]23)C1)C)O

Prepared SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C

P11473Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily ...Nuclear hormone receptor family, NR1 subfamilyVDR7421;Homo sapiens (Human)4.322721
P08235Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member ...Nuclear hormone receptor family, NR3 subfamilyNR3C24306;Homo sapiens (Human)3.613672
P04278Sex hormone-binding globulin (SHBG) (Sex steroid-binding protein) (SBP) (Testis-specific androgen-binding ...SHBG6462;Homo sapiens (Human)3.426683
P51449Nuclear receptor ROR-gamma (Nuclear receptor RZR-gamma) (Nuclear receptor subfamily 1 ...Nuclear hormone receptor family, NR1 subfamilyRORC6097;Homo sapiens (Human)2.774234
Q969R2Oxysterol-binding protein 2 (Oxysterol-binding protein-related protein 4) (ORP-4) (OSBP-related protein ...OSBP familyOSBP223762;Homo sapiens (Human)2.468525

[3] Untitled

Original SMILES:
c1(cc(cc2C(=O)c3cc(cc(c3C(=O)c12)O)C)O)O

Prepared SMILES:
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O

Q9NY33Dipeptidyl peptidase 3 (EC 3.4.14.4) (Dipeptidyl aminopeptidase III) (Dipeptidyl arylamidase ...Peptidase M49 familyDPP310072;Homo sapiens (Human)3.561161
P34972Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)G-protein coupled receptor 1 familyCNR21269;Homo sapiens (Human)2.593832
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)2.260543
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)2.222384
P22303Acetylcholinesterase (AChE) (EC 3.1.1.7)Type-B carboxylesterase/lipase familyACHE43;Homo sapiens (Human)2.220885
P11309Serine/threonine-protein kinase pim-1 (EC 2.7.11.1)Protein kinase superfamily, CAMK Ser/Thr protein kinase family, PIM subfamilyPIM15292;Homo sapiens (Human)1.29355Known
Q92731Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A ...Nuclear hormone receptor family, NR3 subfamilyESR22100;Homo sapiens (Human)1.2197Known
P68400Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1)Protein kinase superfamily, Ser/Thr protein kinase family, CK2 subfamilyCSNK2A11457;Homo sapiens (Human)1.10686Known
P03372Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 ...Nuclear hormone receptor family, NR3 subfamilyESR12099;Homo sapiens (Human)1.07754Known
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)1.05937Known
P15121Aldo-keto reductase family 1 member B1 (EC 1.1.1.300) (EC 1.1.1.372) ...Aldo/keto reductase familyAKR1B1231;Homo sapiens (Human)0.989378Known
P05177Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) ...Cytochrome P450 familyCYP1A21544;Homo sapiens (Human)0.362792Known
P33261Cytochrome P450 2C19 (EC 1.14.14.-) ((R)-limonene 6-monooxygenase) (EC 1.14.14.53) ((S)-limonene ...Cytochrome P450 familyCYP2C191557;Homo sapiens (Human)0.330719Known
Q96KQ7Histone-lysine N-methyltransferase EHMT2 (EC 2.1.1.-) (EC 2.1.1.43) (Euchromatic histone-lysine N-methyltransferase ...Class V-like SAM-binding methyltransferase superfamily, Histone-lysine methyltransferase family, Suvar3-9 subfamilyEHMT210919;Homo sapiens (Human)0.321727Known
P11712Cytochrome P450 2C9 (EC 1.14.14.-) ((R)-limonene 6-monooxygenase) (EC 1.14.14.53) ((S)-limonene ...Cytochrome P450 familyCYP2C91559;Homo sapiens (Human)0.188724Known

[4] Untitled

Original SMILES:
[C@H]([C@H]([C@@H](CO)O)O)([C@H](CO)O)O

Prepared SMILES:
OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O

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)3.670351
Q9NY91Solute carrier family 5 member 4Sodium:solute symporter (SSF) (TC 2.A.21) familySLC5A46527;Homo sapiens (Human)3.510332
Q16706Alpha-mannosidase 2 (EC 3.2.1.114) (Golgi alpha-mannosidase II) (AMan II) (Man ...Glycosyl hydrolase 38 familyMAN2A14124;Homo sapiens (Human)3.403443
P04278Sex hormone-binding globulin (SHBG) (Sex steroid-binding protein) (SBP) (Testis-specific androgen-binding ...SHBG6462;Homo sapiens (Human)3.253294
Q02750Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase ...Protein kinase superfamily, STE Ser/Thr protein kinase family, MAP kinase ...MAP2K15604;Homo sapiens (Human)2.72735

[5] Untitled

Original SMILES:
[C@H]([C@H](O)[C@@H](CO)O)([C@H](C=O)O)O

Prepared SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O

Q9HBH1Peptide deformylase, mitochondrial (EC 3.5.1.88) (Polypeptide deformylase)Polypeptide deformylase familyPDF64146;Homo sapiens (Human)3.838891
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)3.362162
P78536Disintegrin and metalloproteinase domain-containing protein 17 (ADAM 17) (EC 3.4.24.86) ...ADAM176868;Homo sapiens (Human)2.574423
Q9UNA0A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAM-TS 5) ...ADAMTS511096;Homo sapiens (Human)2.52984
P14780Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa gelatinase) (92 kDa ...Peptidase M10A familyMMP94318;Homo sapiens (Human)2.527775

[6] Untitled

Original SMILES:
o1c(ccc1CO)C=O

Prepared SMILES:
OCc1ccc(o1)C=O

P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA2760;Homo sapiens (Human)3.427781
Q96RI0Proteinase-activated receptor 4 (PAR-4) (Coagulation factor II receptor-like 3) (Thrombin ...G-protein coupled receptor 1 familyF2RL39002;Homo sapiens (Human)2.916232
Q9Y2T5G-protein coupled receptor 52G-protein coupled receptor 1 familyGPR529293;Homo sapiens (Human)2.484833
O00519Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide ...Amidase familyFAAH2166;Homo sapiens (Human)2.224364
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyGRM52915;Homo sapiens (Human)2.148855

[7] Untitled

Original SMILES:
[nH]1cc(c2ccccc12)C(=O)O

Prepared SMILES:
OC(=O)c1c[nH]c2c1cccc2

P49286Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)G-protein coupled receptor 1 familyMTNR1B4544;Homo sapiens (Human)3.060411
P48039Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)G-protein coupled receptor 1 familyMTNR1A4543;Homo sapiens (Human)2.880792
P283355-hydroxytryptamine receptor 2C (5-HT-2C) (5-HT2C) (5-HTR2C) (5-hydroxytryptamine receptor 1C) (5-HT-1C) ...G-protein coupled receptor 1 familyHTR2C3358;Homo sapiens (Human)2.640083
P415955-hydroxytryptamine receptor 2B (5-HT-2B) (5-HT2B) (Serotonin receptor 2B)G-protein coupled receptor 1 familyHTR2B3357;Homo sapiens (Human)2.584294
P13631Retinoic acid receptor gamma (RAR-gamma) (Nuclear receptor subfamily 1 group ...Nuclear hormone receptor family, NR1 subfamilyRARG5916;Homo sapiens (Human)2.549465

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
188712025-11-06
16:45:00		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 5Download

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