"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q01469 "Fatty acid-binding protein 5 (Epidermal-type fatty acid-binding protein) (E-FABP) (Fatty acid-binding protein, epidermal) (Psoriasis-associated fatty acid-binding protein homolog) (PA-FABP)" "Calycin superfamily, Fatty-acid binding protein (FABP) family" FABP5 2171; "Homo sapiens (Human)" 2.95015 1 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P11473 "Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1)" "Nuclear hormone receptor family, NR1 subfamily" VDR 7421; "Homo sapiens (Human)" 2.32445 2 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P02753 "Retinol-binding protein 4 (Plasma retinol-binding protein) (PRBP) (RBP) [Cleaved into: Plasma retinol-binding protein(1-182); Plasma retinol-binding protein(1-181); Plasma retinol-binding protein(1-179); Plasma retinol-binding protein(1-176)]" "Calycin superfamily, Lipocalin family" RBP4 5950; "Homo sapiens (Human)" 2.14235 3 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q03426 "Mevalonate kinase (MK) (EC 2.7.1.36)" "GHMP kinase family, Mevalonate kinase subfamily" MVK 4598; "Homo sapiens (Human)" 2.13688 4 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q15722 "Leukotriene B4 receptor 1 (LTB4-R 1) (LTB4-R1) (Chemoattractant receptor-like 1) (G-protein coupled receptor 16) (P2Y purinoceptor 7) (P2Y7)" "G-protein coupled receptor 1 family" LTB4R 1241; "Homo sapiens (Human)" 1.86694 5 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q9Y5S8 "NADPH oxidase 1 (NOX-1) (EC 1.-.-.-) (Mitogenic oxidase 1) (MOX-1) (NADH/NADPH mitogenic oxidase subunit P65-MOX) (NOH-1)" NOX1 27035; "Homo sapiens (Human)" 1.54429 6 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P06276 "Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Butyrylcholine esterase) (Choline esterase II) (Pseudocholinesterase)" "Type-B carboxylesterase/lipase family" BCHE 590; "Homo sapiens (Human)" 1.43244 7 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P21397 "Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A)" "Flavin monoamine oxidase family" MAOA 4128; "Homo sapiens (Human)" 1.30504 8 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P08069 "Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain; Insulin-like growth factor 1 receptor beta chain]" "Protein kinase superfamily, Tyr protein kinase family, Insulin receptor subfamily" IGF1R 3480; "Homo sapiens (Human)" 1.29916 9 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q9NY33 "Dipeptidyl peptidase 3 (EC 3.4.14.4) (Dipeptidyl aminopeptidase III) (Dipeptidyl arylamidase III) (Dipeptidyl peptidase III) (DPP III) (Enkephalinase B)" "Peptidase M49 family" DPP3 10072; "Homo sapiens (Human)" 1.29045 10 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P11309 "Serine/threonine-protein kinase pim-1 (EC 2.7.11.1)" "Protein kinase superfamily, CAMK Ser/Thr protein kinase family, PIM subfamily" PIM1 5292; "Homo sapiens (Human)" 1.24353 11 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q5NUL3 "Free fatty acid receptor 4 (G-protein coupled receptor 120) (G-protein coupled receptor 129) (G-protein coupled receptor GT01) (G-protein coupled receptor PGR4) (Omega-3 fatty acid receptor 1)" "G-protein coupled receptor 1 family" FFAR4 338557; "Homo sapiens (Human)" 1.22567 12 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P20292 "Arachidonate 5-lipoxygenase-activating protein (FLAP) (MK-886-binding protein)" "MAPEG family" ALOX5AP 241; "Homo sapiens (Human)" 1.15984 13 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P11511 "Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)" "Cytochrome P450 family" CYP19A1 1588; "Homo sapiens (Human)" 1.13574 14 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P09917 "Arachidonate 5-lipoxygenase (5-LO) (5-lipoxygenase) (EC 1.13.11.34)" "Lipoxygenase family" ALOX5 240; "Homo sapiens (Human)" 0.987843 15 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P04278 "Sex hormone-binding globulin (SHBG) (Sex steroid-binding protein) (SBP) (Testis-specific androgen-binding protein) (ABP) (Testosterone-estradiol-binding globulin) (TeBG) (Testosterone-estrogen-binding globulin)" SHBG 6462; "Homo sapiens (Human)" 0.984304 16 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P51449 "Nuclear receptor ROR-gamma (Nuclear receptor RZR-gamma) (Nuclear receptor subfamily 1 group F member 3) (RAR-related orphan receptor C) (Retinoid-related orphan receptor-gamma)" "Nuclear hormone receptor family, NR1 subfamily" RORC 6097; "Homo sapiens (Human)" 0.944648 17 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q14534 "Squalene monooxygenase (EC 1.14.14.17) (Squalene epoxidase) (SE)" "Squalene monooxygenase family" SQLE 6713; "Homo sapiens (Human)" 0.907703 18 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O94759 "Transient receptor potential cation channel subfamily M member 2 (Estrogen-responsive element-associated gene 1 protein) (Long transient receptor potential channel 2) (LTrpC-2) (LTrpC2) (Transient receptor potential channel 7) (TrpC7) (Transient receptor potential melastatin 2)" "Transient receptor (TC 1.A.4) family, LTrpC subfamily, TRPM2 sub-subfamily" TRPM2 7226; "Homo sapiens (Human)" 0.90632 19 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P16473 "Thyrotropin receptor (Thyroid-stimulating hormone receptor) (TSH-R)" "G-protein coupled receptor 1 family, FSH/LSH/TSH subfamily" TSHR 7253; "Homo sapiens (Human)" 0.895501 20 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P03372 "Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 group A member 1)" "Nuclear hormone receptor family, NR3 subfamily" ESR1 2099; "Homo sapiens (Human)" 0.885632 21 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q07869 "Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1)" "Nuclear hormone receptor family, NR1 subfamily" PPARA 5465; "Homo sapiens (Human)" 0.88262 22 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q14330 "N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18)" "G-protein coupled receptor 1 family" GPR18 2841; "Homo sapiens (Human)" 0.871945 23 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P35354 "Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (PHS II) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (Prostaglandin-endoperoxide synthase 2)" "Prostaglandin G/H synthase family" PTGS2 5743; "Homo sapiens (Human)" 0.858175 24 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P04062 "Lysosomal acid glucosylceramidase (Lysosomal acid GCase) (EC 3.2.1.45) (Acid beta-glucosidase) (Alglucerase) (Beta-glucocerebrosidase) (Beta-GC) (Cholesterol glucosyltransferase) (SGTase) (EC 2.4.1.-) (Cholesteryl-beta-glucosidase) (EC 3.2.1.104) (D-glucosyl-N-acylsphingosine glucohydrolase) (Imiglucerase)" "Glycosyl hydrolase 30 family" GBA 2629; "Homo sapiens (Human)" 0.852238 25 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P31939 "Bifunctional purine biosynthesis protein PURH [Cleaved into: Bifunctional purine biosynthesis protein PURH, N-terminally processed] [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase (EC 2.1.2.3) (5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase) (AICAR transformylase); IMP cyclohydrolase (EC 3.5.4.10) (ATIC) (IMP synthase) (Inosinicase)]" "PurH family" ATIC 471; "Homo sapiens (Human)" 0.846281 26 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P37058 "Testosterone 17-beta-dehydrogenase 3 (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 3) (17-beta-HSD 3) (Short chain dehydrogenase/reductase family 12C member 2) (Testicular 17-beta-hydroxysteroid dehydrogenase)" "Short-chain dehydrogenases/reductases (SDR) family, 17-beta-HSD 3 subfamily" HSD17B3 3293; "Homo sapiens (Human)" 0.843013 27 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O95749 "Geranylgeranyl pyrophosphate synthase (GGPP synthase) (GGPPSase) (EC 2.5.1.-) ((2E,6E)-farnesyl diphosphate synthase) (Dimethylallyltranstransferase) (EC 2.5.1.1) (Farnesyl diphosphate synthase) (Farnesyltranstransferase) (EC 2.5.1.29) (Geranylgeranyl diphosphate synthase) (Geranyltranstransferase) (EC 2.5.1.10)" "FPP/GGPP synthase family" GGPS1 9453; "Homo sapiens (Human)" 0.840817 28 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P15090 "Fatty acid-binding protein, adipocyte (Adipocyte lipid-binding protein) (ALBP) (Adipocyte-type fatty acid-binding protein) (A-FABP) (AFABP) (Fatty acid-binding protein 4)" "Calycin superfamily, Fatty-acid binding protein (FABP) family" FABP4 2167; "Homo sapiens (Human)" 0.839575 29 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O14842 "Free fatty acid receptor 1 (G-protein coupled receptor 40)" "G-protein coupled receptor 1 family" FFAR1 2864; "Homo sapiens (Human)" 0.828591 30 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P04637 "Cellular tumor antigen p53 (Antigen NY-CO-13) (Phosphoprotein p53) (Tumor suppressor p53)" "P53 family" TP53 7157; "Homo sapiens (Human)" 0.793745 31 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P45452 "Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)" "Peptidase M10A family" MMP13 4322; "Homo sapiens (Human)" 0.776671 32 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P05121 "Plasminogen activator inhibitor 1 (PAI) (PAI-1) (Endothelial plasminogen activator inhibitor) (Serpin E1)" "Serpin family" SERPINE1 5054; "Homo sapiens (Human)" 0.717128 33 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q2M385 "Macrophage-expressed gene 1 protein (Macrophage gene 1 protein) (Mpg-1)" MPEG1 219972; "Homo sapiens (Human)" 0.7027 34 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P00352 "Retinal dehydrogenase 1 (RALDH 1) (RalDH1) (EC 1.2.1.-) (EC 1.2.1.36) (ALDH-E1) (ALHDII) (Aldehyde dehydrogenase family 1 member A1) (Aldehyde dehydrogenase, cytosolic)" "Aldehyde dehydrogenase family" ALDH1A1 216; "Homo sapiens (Human)" 0.693748 35 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P21554 "Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)" "G-protein coupled receptor 1 family" CNR1 1268; "Homo sapiens (Human)" 0.692053 36 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O15296 "Arachidonate 15-lipoxygenase B (15-LOX-B) (EC 1.13.11.33) (15-lipoxygenase 2) (15-LOX-2) (Arachidonate 15-lipoxygenase type II) (Linoleate 13-lipoxygenase 15-LOb) (EC 1.13.11.-)" "Lipoxygenase family" ALOX15B 247; "Homo sapiens (Human)" 0.677076 37 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P33261 "Cytochrome P450 2C19 (EC 1.14.14.-) ((R)-limonene 6-monooxygenase) (EC 1.14.14.53) ((S)-limonene 6-monooxygenase) (EC 1.14.14.51) ((S)-limonene 7-monooxygenase) (EC 1.14.14.52) (CYPIIC17) (CYPIIC19) (Cytochrome P450-11A) (Cytochrome P450-254C) (Fenbendazole monooxygenase (4'-hydroxylating)) (EC 1.14.14.75) (Mephenytoin 4-hydroxylase)" "Cytochrome P450 family" CYP2C19 1557; "Homo sapiens (Human)" 0.671009 38 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P08238 "Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84)" "Heat shock protein 90 family" HSP90AB1 3326; "Homo sapiens (Human)" 0.660344 39 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P47989 "Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4); Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase) (XOR)]" "Xanthine dehydrogenase family" XDH 7498; "Homo sapiens (Human)" 0.650128 40 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P46063 "ATP-dependent DNA helicase Q1 (EC 3.6.4.12) (DNA helicase, RecQ-like type 1) (RecQ1) (DNA-dependent ATPase Q1) (RecQ protein-like 1)" "Helicase family, RecQ subfamily" RECQL 5965; "Homo sapiens (Human)" 0.643749 41 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P22303 "Acetylcholinesterase (AChE) (EC 3.1.1.7)" "Type-B carboxylesterase/lipase family" ACHE 43; "Homo sapiens (Human)" 0.642797 42 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O75469 "Nuclear receptor subfamily 1 group I member 2 (Orphan nuclear receptor PAR1) (Orphan nuclear receptor PXR) (Pregnane X receptor) (Steroid and xenobiotic receptor) (SXR)" "Nuclear hormone receptor family, NR1 subfamily" NR1I2 8856; "Homo sapiens (Human)" 0.616543 43 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P04798 "Cytochrome P450 1A1 (EC 1.14.14.1) (CYPIA1) (Cytochrome P450 form 6) (Cytochrome P450-C) (Cytochrome P450-P1)" "Cytochrome P450 family" CYP1A1 1543; "Homo sapiens (Human)" 0.61381 44 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q16678 "Cytochrome P450 1B1 (EC 1.14.14.1) (CYPIB1)" "Cytochrome P450 family" CYP1B1 1545; "Homo sapiens (Human)" 0.610628 45 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" O43613 "Orexin receptor type 1 (Ox-1-R) (Ox1-R) (Ox1R) (Hypocretin receptor type 1)" "G-protein coupled receptor 1 family" HCRTR1 3061; "Homo sapiens (Human)" 0.589226 46 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P16050 "Arachidonate 15-lipoxygenase (15-LOX) (15-LOX-1) (EC 1.13.11.33) (12/15-lipoxygenase) (Arachidonate 12-lipoxygenase, leukocyte-type) (12-LOX) (EC 1.13.11.31) (Arachidonate omega-6 lipoxygenase)" "Lipoxygenase family" ALOX15 246; "Homo sapiens (Human)" 0.580773 Known 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P07900 "Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Lipopolysaccharide-associated protein 2) (LAP-2) (LPS-associated protein 2) (Renal carcinoma antigen NY-REN-38)" "Heat shock protein 90 family" HSP90AA1 3320; "Homo sapiens (Human)" 0.573514 47 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P49327 "Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38); [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39); 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41); 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100); 3-hydroxyacyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.59); Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.39); Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)]" FASN 2194; "Homo sapiens (Human)" 0.56762 48 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" Q9Y253 "DNA polymerase eta (EC 2.7.7.7) (RAD30 homolog A) (Xeroderma pigmentosum variant type protein)" "DNA polymerase type-Y family" POLH 5429; "Homo sapiens (Human)" 0.566088 49 1 Untitled CC(=CCC/C(=C/CO)/C)C "OC/C=C(/CCC=C(C)C)\C" P08588 "Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB1 sub-subfamily" ADRB1 153; "Homo sapiens (Human)" 0.563468 50