"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 O43570 "Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase XII) (CA-XII) (Tumor antigen HOM-RCC-3.1.3)" "Alpha-carbonic anhydrase family" CA12 771; "Homo sapiens (Human)" 2.61431 1 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P25101 "Endothelin-1 receptor (Endothelin receptor type A) (ET-A) (ETA-R) (hET-AR)" "G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRA sub-subfamily" EDNRA 1909; "Homo sapiens (Human)" 2.52095 2 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P00742 "Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain; Factor X heavy chain; Activated factor Xa heavy chain]" "Peptidase S1 family" F10 2159; "Homo sapiens (Human)" 2.4121 3 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P43166 "Carbonic anhydrase 7 (EC 4.2.1.1) (Carbonate dehydratase VII) (Carbonic anhydrase VII) (CA-VII)" "Alpha-carbonic anhydrase family" CA7 766; "Homo sapiens (Human)" 2.40981 4 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P14416 "D(2) dopamine receptor (Dopamine D2 receptor)" "G-protein coupled receptor 1 family" DRD2 1813; "Homo sapiens (Human)" 2.24942 5 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P08246 "Neutrophil elastase (EC 3.4.21.37) (Bone marrow serine protease) (Elastase-2) (Human leukocyte elastase) (HLE) (Medullasin) (PMN elastase)" "Peptidase S1 family, Elastase subfamily" ELANE 1991; "Homo sapiens (Human)" 2.208 6 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P50406 "5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)" "G-protein coupled receptor 1 family" HTR6 3362; "Homo sapiens (Human)" 2.18658 7 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P50052 "Type-2 angiotensin II receptor (Angiotensin II type-2 receptor) (AT2)" "G-protein coupled receptor 1 family" AGTR2 186; "Homo sapiens (Human)" 2.07314 8 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P30556 "Type-1 angiotensin II receptor (AT1AR) (AT1BR) (Angiotensin II type-1 receptor) (AT1)" "G-protein coupled receptor 1 family" AGTR1 185; "Homo sapiens (Human)" 2.06316 9 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P29275 "Adenosine receptor A2b" "G-protein coupled receptor 1 family" ADORA2B 136; "Homo sapiens (Human)" 2.04646 10 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P45452 "Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)" "Peptidase M10A family" MMP13 4322; "Homo sapiens (Human)" 2.03312 11 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q16790 "Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase IX) (CA-IX) (CAIX) (Membrane antigen MN) (P54/58N) (Renal cell carcinoma-associated antigen G250) (RCC-associated antigen G250) (pMW1)" "Alpha-carbonic anhydrase family" CA9 768; "Homo sapiens (Human)" 1.87041 12 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P09874 "Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like 1) (ARTD1) (DNA ADP-ribosyltransferase PARP1) (EC 2.4.2.-) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthase 1) (Protein poly-ADP-ribosyltransferase PARP1) (EC 2.4.2.-)" PARP1 142; "Homo sapiens (Human)" 1.87023 13 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q8N1Q1 "Carbonic anhydrase 13 (EC 4.2.1.1) (Carbonate dehydratase XIII) (Carbonic anhydrase XIII) (CA-XIII)" "Alpha-carbonic anhydrase family" CA13 377677; "Homo sapiens (Human)" 1.79158 14 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P08908 "5-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-subfamily" HTR1A 3350; "Homo sapiens (Human)" 1.78722 15 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P11511 "Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)" "Cytochrome P450 family" CYP19A1 1588; "Homo sapiens (Human)" 1.74881 16 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P39900 "Macrophage metalloelastase (MME) (EC 3.4.24.65) (Macrophage elastase) (ME) (hME) (Matrix metalloproteinase-12) (MMP-12)" "Peptidase M10A family" MMP12 4321; "Homo sapiens (Human)" 1.7354 17 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P34972 "Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)" "G-protein coupled receptor 1 family" CNR2 1269; "Homo sapiens (Human)" 1.71992 18 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P49768 "Presenilin-1 (PS-1) (EC 3.4.23.-) (Protein S182) [Cleaved into: Presenilin-1 NTF subunit; Presenilin-1 CTF subunit; Presenilin-1 CTF12 (PS1-CTF12)]" "Peptidase A22A family" PSEN1 5663; "Homo sapiens (Human)" 1.66648 19 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P22894 "Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL)" "Peptidase M10A family" MMP8 4317; "Homo sapiens (Human)" 1.59314 20 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P08253 "72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Gelatinase A) (Matrix metalloproteinase-2) (MMP-2) (TBE-1) [Cleaved into: PEX]" "Peptidase M10A family" MMP2 4313; "Homo sapiens (Human)" 1.58395 21 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 O43614 "Orexin receptor type 2 (Ox-2-R) (Ox2-R) (Ox2R) (Hypocretin receptor type 2)" "G-protein coupled receptor 1 family" HCRTR2 3062; "Homo sapiens (Human)" 1.5827 22 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P43115 "Prostaglandin E2 receptor EP3 subtype (PGE receptor EP3 subtype) (PGE2 receptor EP3 subtype) (PGE2-R) (Prostanoid EP3 receptor)" "G-protein coupled receptor 1 family" PTGER3 5733; "Homo sapiens (Human)" 1.58108 23 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 O76074 "cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE)" "Cyclic nucleotide phosphodiesterase family" PDE5A 8654; "Homo sapiens (Human)" 1.53335 24 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P00918 "Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) (Carbonic anhydrase II) (CA-II)" "Alpha-carbonic anhydrase family" CA2 760; "Homo sapiens (Human)" 1.48673 25 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q9Y271 "Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81)" "G-protein coupled receptor 1 family" CYSLTR1 10800; "Homo sapiens (Human)" 1.47644 26 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P52732 "Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) (Kinesin-related motor protein Eg5) (Thyroid receptor-interacting protein 5) (TR-interacting protein 5) (TRIP-5)" "TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamily" KIF11 3832; "Homo sapiens (Human)" 1.47339 27 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P19099 "Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC 1.14.15.5) (Aldosterone-synthesizing enzyme) (CYPXIB2) (Cytochrome P-450Aldo) (Cytochrome P-450C18) (Steroid 18-hydroxylase)" "Cytochrome P450 family" CYP11B2 1585; "Homo sapiens (Human)" 1.46852 28 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P78527 "DNA-dependent protein kinase catalytic subunit (DNA-PK catalytic subunit) (DNA-PKcs) (EC 2.7.11.1) (DNPK1) (p460)" "PI3/PI4-kinase family" PRKDC 5591; "Homo sapiens (Human)" 1.425 29 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P14780 "Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa gelatinase) (92 kDa type IV collagenase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9; 82 kDa matrix metalloproteinase-9]" "Peptidase M10A family" MMP9 4318; "Homo sapiens (Human)" 1.42124 30 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P00749 "Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A; Urokinase-type plasminogen activator short chain A; Urokinase-type plasminogen activator chain B]" "Peptidase S1 family" PLAU 5328; "Homo sapiens (Human)" 1.40189 31 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q15761 "Neuropeptide Y receptor type 5 (NPY5-R) (NPY-Y5 receptor) (NPYY5-R) (Y5 receptor)" "G-protein coupled receptor 1 family" NPY5R 4889; "Homo sapiens (Human)" 1.40124 32 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P41594 "Metabotropic glutamate receptor 5 (mGluR5)" "G-protein coupled receptor 3 family" GRM5 2915; "Homo sapiens (Human)" 1.396 33 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P28845 "Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-DH) (11-beta-HSD1) (Short chain dehydrogenase/reductase family 26C member 1)" "Short-chain dehydrogenases/reductases (SDR) family" HSD11B1 3290; "Homo sapiens (Human)" 1.37177 34 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q9H244 "P2Y purinoceptor 12 (P2Y12) (ADP-glucose receptor) (ADPG-R) (P2T(AC)) (P2Y(AC)) (P2Y(cyc)) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (SP1999)" "G-protein coupled receptor 1 family" P2RY12 64805; "Homo sapiens (Human)" 1.36827 35 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P28221 "5-hydroxytryptamine receptor 1D (5-HT-1D) (5-HT1D) (Serotonin 1D alpha receptor) (5-HT-1D-alpha) (Serotonin receptor 1D)" "G-protein coupled receptor 1 family" HTR1D 3352; "Homo sapiens (Human)" 1.36799 36 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q9Y5Y4 "Prostaglandin D2 receptor 2 (Chemoattractant receptor-homologous molecule expressed on Th2 cells) (G-protein coupled receptor 44) (CD antigen CD294)" "G-protein coupled receptor 1 family" PTGDR2 11251; "Homo sapiens (Human)" 1.3583 37 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P50579 "Methionine aminopeptidase 2 (MAP 2) (MetAP 2) (EC 3.4.11.18) (Initiation factor 2-associated 67 kDa glycoprotein) (p67) (p67eIF2) (Peptidase M)" "Peptidase M24A family, Methionine aminopeptidase eukaryotic type 2 subfamily" METAP2 10988; "Homo sapiens (Human)" 1.28043 38 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P15121 "Aldo-keto reductase family 1 member B1 (EC 1.1.1.300) (EC 1.1.1.372) (EC 1.1.1.54) (Aldehyde reductase) (Aldose reductase) (AR) (EC 1.1.1.21)" "Aldo/keto reductase family" AKR1B1 231; "Homo sapiens (Human)" 1.27946 39 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P00915 "Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) (Carbonic anhydrase I) (CA-I)" "Alpha-carbonic anhydrase family" CA1 759; "Homo sapiens (Human)" 1.26582 40 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P32247 "Bombesin receptor subtype-3 (BRS-3)" "G-protein coupled receptor 1 family" BRS3 680; "Homo sapiens (Human)" 1.25068 41 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P49841 "Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) (Serine/threonine-protein kinase GSK3B) (EC 2.7.11.1)" "Protein kinase superfamily, CMGC Ser/Thr protein kinase family, GSK-3 subfamily" GSK3B 2932; "Homo sapiens (Human)" 1.24708 42 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P11086 "Phenylethanolamine N-methyltransferase (PNMTase) (EC 2.1.1.28) (Noradrenaline N-methyltransferase)" "Class I-like SAM-binding methyltransferase superfamily, NNMT/PNMT/TEMT family" PNMT 5409; "Homo sapiens (Human)" 1.24265 43 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P56192 "Methionine--tRNA ligase, cytoplasmic (EC 6.1.1.10) (Methionyl-tRNA synthetase) (MetRS)" "Class-I aminoacyl-tRNA synthetase family" MARS 4141; "Homo sapiens (Human)" 1.23603 44 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q14145 "Kelch-like ECH-associated protein 1 (Cytosolic inhibitor of Nrf2) (INrf2) (Kelch-like protein 19)" KEAP1 9817; "Homo sapiens (Human)" 1.23583 45 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P46663 "B1 bradykinin receptor (B1R) (BK-1 receptor)" "G-protein coupled receptor 1 family, Bradykinin receptor subfamily, BDKRB1 sub-subfamily" BDKRB1 623; "Homo sapiens (Human)" 1.22701 46 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P48736 "Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) (PI3K-gamma) (PI3Kgamma) (PtdIns-3-kinase subunit gamma) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p110gamma) (Phosphoinositide-3-kinase catalytic gamma polypeptide) (Serine/threonine protein kinase PIK3CG) (EC 2.7.11.1) (p120-PI3K)" "PI3/PI4-kinase family" PIK3CG 5294; "Homo sapiens (Human)" 1.21669 47 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P35367 "Histamine H1 receptor (H1R) (HH1R)" "G-protein coupled receptor 1 family" HRH1 3269; "Homo sapiens (Human)" 1.19975 48 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 P42336 "Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3-kinase subunit alpha) (PI3K-alpha) (PI3Kalpha) (PtdIns-3-kinase subunit alpha) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit alpha) (PtdIns-3-kinase subunit p110-alpha) (p110alpha) (Phosphoinositide-3-kinase catalytic alpha polypeptide) (Serine/threonine protein kinase PIK3CA) (EC 2.7.11.1)" "PI3/PI4-kinase family" PIK3CA 5290; "Homo sapiens (Human)" 1.19349 49 1 Untitled O=S([N-]C1=O)(C2=CC=CC=C21)=O.[Na+] O=C1[N-]S(=O)(=O)c2c1cccc2 Q92769 "Histone deacetylase 2 (HD2) (EC 3.5.1.98)" "Histone deacetylase family, HD type 1 subfamily" HDAC2 3066; "Homo sapiens (Human)" 1.18584 50