"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P51686 "C-C chemokine receptor type 9 (C-C CKR-9) (CC-CKR-9) (CCR-9) (G-protein coupled receptor 28) (GPR-9-6) (CD antigen CDw199)" "G-protein coupled receptor 1 family" CCR9 10803; "Homo sapiens (Human)" 2.79231 1 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P30989 "Neurotensin receptor type 1 (NT-R-1) (NTR1) (High-affinity levocabastine-insensitive neurotensin receptor) (NTRH)" "G-protein coupled receptor 1 family, Neurotensin receptor subfamily, NTSR1 sub-subfamily" NTSR1 4923; "Homo sapiens (Human)" 2.7027 2 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P83916 "Chromobox protein homolog 1 (HP1Hsbeta) (Heterochromatin protein 1 homolog beta) (HP1 beta) (Heterochromatin protein p25) (M31) (Modifier 1 protein) (p25beta)" CBX1 10951; "Homo sapiens (Human)" 2.57338 3 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P25105 "Platelet-activating factor receptor (PAF-R) (PAFr)" "G-protein coupled receptor 1 family" PTAFR 5724; "Homo sapiens (Human)" 2.56439 4 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P04035 "3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34)" "HMG-CoA reductase family" HMGCR 3156; "Homo sapiens (Human)" 2.22137 5 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P68400 "Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1)" "Protein kinase superfamily, Ser/Thr protein kinase family, CK2 subfamily" CSNK2A1 1457; "Homo sapiens (Human)" 2.03531 6 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q92952 "Small conductance calcium-activated potassium channel protein 1 (SK1) (SKCa 1) (SKCa1) (KCa2.1)" "Potassium channel KCNN family, KCa2.1/KCNN1 subfamily" KCNN1 3780; "Homo sapiens (Human)" 1.77479 7 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P10826 "Retinoic acid receptor beta (RAR-beta) (HBV-activated protein) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon)" "Nuclear hormone receptor family, NR1 subfamily" RARB 5915; "Homo sapiens (Human)" 1.73724 8 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q9NUW8 "Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)" "Tyrosyl-DNA phosphodiesterase family" TDP1 55775; "Homo sapiens (Human)" 1.66635 9 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q13363 "C-terminal-binding protein 1 (CtBP1) (EC 1.1.1.-)" "D-isomer specific 2-hydroxyacid dehydrogenase family" CTBP1 1487; "Homo sapiens (Human)" 1.60241 10 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q02127 "Dihydroorotate dehydrogenase (quinone), mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase)" "Dihydroorotate dehydrogenase family, Type 2 subfamily" DHODH 1723; "Homo sapiens (Human)" 1.49384 11 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 1.46786 12 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P14324 "Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (EC 2.5.1.10) ((2E,6E)-farnesyl diphosphate synthase) (Dimethylallyltranstransferase) (EC 2.5.1.1) (Farnesyl diphosphate synthase) (Geranyltranstransferase)" "FPP/GGPP synthase family" FDPS 2224; "Homo sapiens (Human)" 1.42658 13 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P10276 "Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1)" "Nuclear hormone receptor family, NR1 subfamily" RARA 5914; "Homo sapiens (Human)" 1.42376 14 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P31213 "3-oxo-5-alpha-steroid 4-dehydrogenase 2 (EC 1.3.1.22) (5 alpha-SR2) (SR type 2) (Steroid 5-alpha-reductase 2) (S5AR 2) (Type II 5-alpha reductase)" "Steroid 5-alpha reductase family" SRD5A2 6716; "Homo sapiens (Human)" 1.4157 15 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P35408 "Prostaglandin E2 receptor EP4 subtype (PGE receptor EP4 subtype) (PGE2 receptor EP4 subtype) (Prostanoid EP4 receptor)" "G-protein coupled receptor 1 family" PTGER4 5734; "Homo sapiens (Human)" 1.41555 16 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P22303 "Acetylcholinesterase (AChE) (EC 3.1.1.7)" "Type-B carboxylesterase/lipase family" ACHE 43; "Homo sapiens (Human)" 1.36842 17 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q04609 "Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Cell growth-inhibiting gene 27 protein) (Folate hydrolase 1) (Folylpoly-gamma-glutamate carboxypeptidase) (FGCP) (Glutamate carboxypeptidase II) (GCPII) (Membrane glutamate carboxypeptidase) (mGCP) (N-acetylated-alpha-linked acidic dipeptidase I) (NAALADase I) (Prostate-specific membrane antigen) (PSM) (PSMA) (Pteroylpoly-gamma-glutamate carboxypeptidase)" "Peptidase M28 family, M28B subfamily" FOLH1 2346; "Homo sapiens (Human)" 1.32134 18 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P28329 "Choline O-acetyltransferase (CHOACTase) (ChAT) (Choline acetylase) (EC 2.3.1.6)" "Carnitine/choline acetyltransferase family" CHAT 1103; "Homo sapiens (Human)" 1.18873 19 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 1.16733 20 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 1.04898 21 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P13631 "Retinoic acid receptor gamma (RAR-gamma) (Nuclear receptor subfamily 1 group B member 3)" "Nuclear hormone receptor family, NR1 subfamily" RARG 5916; "Homo sapiens (Human)" 0.980516 22 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] O15244 "Solute carrier family 22 member 2 (Organic cation transporter 2) (hOCT2)" "Major facilitator (TC 2.A.1) superfamily, Organic cation transporter (TC 2.A.1.19) family" SLC22A2 6582; "Homo sapiens (Human)" 0.976785 23 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q08499 "cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) (DPDE3) (PDE43)" "Cyclic nucleotide phosphodiesterase family, PDE4 subfamily" PDE4D 5144; "Homo sapiens (Human)" 0.971249 24 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P37268 "Squalene synthase (SQS) (SS) (EC 2.5.1.21) (FPP:FPP farnesyltransferase) (Farnesyl-diphosphate farnesyltransferase)" "Phytoene/squalene synthase family" FDFT1 2222; "Homo sapiens (Human)" 0.883905 25 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P27815 "cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.53) (DPDE2) (PDE46)" "Cyclic nucleotide phosphodiesterase family, PDE4 subfamily" PDE4A 5141; "Homo sapiens (Human)" 0.866949 26 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q9HC97 "G-protein coupled receptor 35 (Kynurenic acid receptor) (KYNA receptor)" "G-protein coupled receptor 1 family" GPR35 2859; "Homo sapiens (Human)" 0.817924 27 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P09960 "Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)" "Peptidase M1 family" LTA4H 4048; "Homo sapiens (Human)" 0.786407 28 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P47712 "Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase); Lysophospholipase (EC 3.1.1.5)]" PLA2G4A 5321; "Homo sapiens (Human)" 0.785393 29 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q07343 "cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.53) (DPDE4) (PDE32)" "Cyclic nucleotide phosphodiesterase family, PDE4 subfamily" PDE4B 5142; "Homo sapiens (Human)" 0.778409 30 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P09917 "Arachidonate 5-lipoxygenase (5-LO) (5-lipoxygenase) (EC 1.13.11.34)" "Lipoxygenase family" ALOX5 240; "Homo sapiens (Human)" 0.777622 31 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P42330 "Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (3-alpha-HSD type II, brain) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.357) (Chlordecone reductase homolog HAKRb) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Dihydrodiol dehydrogenase type I) (HA1753) (Indanol dehydrogenase) (EC 1.1.1.112) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.239) (EC 1.1.1.64) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20)" "Aldo/keto reductase family" AKR1C3 8644; "Homo sapiens (Human)" 0.776014 32 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P27338 "Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B)" "Flavin monoamine oxidase family" MAOB 4129; "Homo sapiens (Human)" 0.743212 33 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q8TDS4 "Hydroxycarboxylic acid receptor 2 (G-protein coupled receptor 109A) (G-protein coupled receptor HM74A) (Niacin receptor 1) (Nicotinic acid receptor)" "G-protein coupled receptor 1 family" HCAR2 338442; "Homo sapiens (Human)" 0.735526 34 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P20309 "Muscarinic acetylcholine receptor M3" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM3 sub-subfamily" CHRM3 1131; "Homo sapiens (Human)" 0.727099 35 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 0.721176 36 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 0.71501 37 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] B2RXH2 "Lysine-specific demethylase 4E (EC 1.14.11.-) (KDM4D-like protein) (Lysine-specific demethylase 4D-like)" "JHDM3 histone demethylase family" KDM4E 390245; "Homo sapiens (Human)" 0.712986 38 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q9Y5N1 "Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)" "G-protein coupled receptor 1 family" HRH3 11255; "Homo sapiens (Human)" 0.703439 39 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P10721 "Mast/stem cell growth factor receptor Kit (SCFR) (EC 2.7.10.1) (Piebald trait protein) (PBT) (Proto-oncogene c-Kit) (Tyrosine-protein kinase Kit) (p145 c-kit) (v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog) (CD antigen CD117)" "Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily" KIT 3815; "Homo sapiens (Human)" 0.675117 40 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P11229 "Muscarinic acetylcholine receptor M1" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 sub-subfamily" CHRM1 1128; "Homo sapiens (Human)" 0.671737 41 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P05413 "Fatty acid-binding protein, heart (Fatty acid-binding protein 3) (Heart-type fatty acid-binding protein) (H-FABP) (Mammary-derived growth inhibitor) (MDGI) (Muscle fatty acid-binding protein) (M-FABP)" "Calycin superfamily, Fatty-acid binding protein (FABP) family" FABP3 2170; "Homo sapiens (Human)" 0.667033 42 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P19793 "Retinoic acid receptor RXR-alpha (Nuclear receptor subfamily 2 group B member 1) (Retinoid X receptor alpha)" "Nuclear hormone receptor family, NR2 subfamily" RXRA 6256; "Homo sapiens (Human)" 0.654958 43 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] 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)" 0.653702 44 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P08173 "Muscarinic acetylcholine receptor M4" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM4 sub-subfamily" CHRM4 1132; "Homo sapiens (Human)" 0.638717 45 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] O00748 "Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) (Methylumbelliferyl-acetate deacetylase 2) (EC 3.1.1.56)" "Type-B carboxylesterase/lipase family" CES2 8824; "Homo sapiens (Human)" 0.624383 46 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P08172 "Muscarinic acetylcholine receptor M2" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM2 sub-subfamily" CHRM2 1129; "Homo sapiens (Human)" 0.623319 47 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q9NPC1 "Leukotriene B4 receptor 2 (LTB4-R 2) (LTB4-R2) (LTB4 receptor JULF2) (Leukotriene B4 receptor BLT2) (Seven transmembrane receptor BLTR2)" "G-protein coupled receptor 1 family" LTB4R2 56413; "Homo sapiens (Human)" 0.617585 48 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] Q6UVM3 "Potassium channel subfamily T member 2 (Sequence like an intermediate conductance potassium channel subunit) (Sodium and chloride-activated ATP-sensitive potassium channel Slo2.1)" "Potassium channel family, Calcium-activated (TC 1.A.1.3) subfamily, KCa4.2/KCNT2 sub-subfamily" KCNT2 343450; "Homo sapiens (Human)" 0.586339 49 1 Untitled C[N+]1=CC=CC(=C1)C(=O)[O-] C[n+]1cccc(c1)C(=O)[O-] P22607 "Fibroblast growth factor receptor 3 (FGFR-3) (EC 2.7.10.1) (CD antigen CD333)" "Protein kinase superfamily, Tyr protein kinase family, Fibroblast growth factor receptor subfamily" FGFR3 2261; "Homo sapiens (Human)" 0.58426 50