"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C 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)" 2.94011 1 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P61073 "C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (FB22) (Fusin) (HM89) (LCR1) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (Lipopolysaccharide-associated protein 3) (LAP-3) (LPS-associated protein 3) (NPYRL) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (CD antigen CD184)" "G-protein coupled receptor 1 family" CXCR4 7852; "Homo sapiens (Human)" 2.16261 2 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P08913 "Alpha-2A adrenergic receptor (Alpha-2 adrenergic receptor subtype C10) (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2A sub-subfamily" ADRA2A 150; "Homo sapiens (Human)" 2.12132 3 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P36544 "Neuronal acetylcholine receptor subunit alpha-7" "Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-7/CHRNA7 sub-subfamily" CHRNA7 1139;89832; "Homo sapiens (Human)" 2.11295 4 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P08172 "Muscarinic acetylcholine receptor M2" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM2 sub-subfamily" CHRM2 1129; "Homo sapiens (Human)" 2.11212 5 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P29475 "Nitric oxide synthase, brain (EC 1.14.13.39) (Constitutive NOS) (NC-NOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Peptidyl-cysteine S-nitrosylase NOS1) (bNOS)" "NOS family" NOS1 4842; "Homo sapiens (Human)" 1.94575 6 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)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)" 1.86062 7 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9Y5Y6 "Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease 14) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein)" "Peptidase S1 family" ST14 6768; "Homo sapiens (Human)" 1.82637 8 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C 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)" 1.67135 9 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P00734 "Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1; Activation peptide fragment 2; Thrombin light chain; Thrombin heavy chain]" "Peptidase S1 family" F2 2147; "Homo sapiens (Human)" 1.61482 10 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P43681 "Neuronal acetylcholine receptor subunit alpha-4" "Ligand-gated ion channel (TC 1.A.9) family, Acetylcholine receptor (TC 1.A.9.1) subfamily, Alpha-4/CHRNA4 sub-subfamily" CHRNA4 1137; "Homo sapiens (Human)" 1.51232 11 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9H3N8 "Histamine H4 receptor (H4R) (HH4R) (AXOR35) (G-protein coupled receptor 105) (GPRv53) (Pfi-013) (SP9144)" "G-protein coupled receptor 1 family" HRH4 59340; "Homo sapiens (Human)" 1.50099 12 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P35228 "Nitric oxide synthase, inducible (EC 1.14.13.39) (Hepatocyte NOS) (HEP-NOS) (Inducible NO synthase) (Inducible NOS) (iNOS) (NOS type II) (Peptidyl-cysteine S-nitrosylase NOS2)" "NOS family" NOS2 4843; "Homo sapiens (Human)" 1.41054 13 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9P0L9 "Polycystic kidney disease 2-like 1 protein (Polycystin-2 homolog) (Polycystin-2L1) (Polycystin-L) (Polycystin-L1)" "Polycystin family" PKD2L1 9033; "Homo sapiens (Human)" 1.40624 14 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P18089 "Alpha-2B adrenergic receptor (Alpha-2 adrenergic receptor subtype C2) (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2B sub-subfamily" ADRA2B 151; "Homo sapiens (Human)" 1.26974 15 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P19634 "Sodium/hydrogen exchanger 1 (APNH) (Na(+)/H(+) antiporter, amiloride-sensitive) (Na(+)/H(+) exchanger 1) (NHE-1) (Solute carrier family 9 member 1)" "Monovalent cation:proton antiporter 1 (CPA1) transporter (TC 2.A.36) family" SLC9A1 6548; "Homo sapiens (Human)" 1.22633 16 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P18825 "Alpha-2C adrenergic receptor (Alpha-2 adrenergic receptor subtype C4) (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA2C sub-subfamily" ADRA2C 152; "Homo sapiens (Human)" 1.20804 17 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P09958 "Furin (EC 3.4.21.75) (Dibasic-processing enzyme) (Paired basic amino acid residue-cleaving enzyme) (PACE)" "Peptidase S8 family, Furin subfamily" FURIN 5045; "Homo sapiens (Human)" 1.17256 18 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q15661 "Tryptase alpha/beta-1 (Tryptase-1) (EC 3.4.21.59) (Tryptase I) (Tryptase alpha-1)" "Peptidase S1 family, Tryptase subfamily" TPSAB1 7177; "Homo sapiens (Human)" 1.16842 19 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P00740 "Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain; Coagulation factor IXa heavy chain]" "Peptidase S1 family" F9 2158; "Homo sapiens (Human)" 1.16161 20 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P06870 "Kallikrein-1 (EC 3.4.21.35) (Kidney/pancreas/salivary gland kallikrein) (Tissue kallikrein)" "Peptidase S1 family, Kallikrein subfamily" KLK1 3816; "Homo sapiens (Human)" 1.1296 21 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C O43497 "Voltage-dependent T-type calcium channel subunit alpha-1G (Cav3.1c) (NBR13) (Voltage-gated calcium channel subunit alpha Cav3.1)" "Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1G subfamily" CACNA1G 8913; "Homo sapiens (Human)" 1.11348 22 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9Y2I1 "Nischarin (Imidazoline receptor 1) (I-1) (IR1) (Imidazoline receptor antisera-selected protein) (hIRAS) (Imidazoline-1 receptor) (I1R) (Imidazoline-1 receptor candidate protein) (I-1 receptor candidate protein) (I1R candidate protein)" NISCH 11188; "Homo sapiens (Human)" 1.10818 23 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)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)" 1.07642 24 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P35348 "Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1A sub-subfamily" ADRA1A 148; "Homo sapiens (Human)" 1.0604 25 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9Y5N1 "Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)" "G-protein coupled receptor 1 family" HRH3 11255; "Homo sapiens (Human)" 1.05074 26 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P11229 "Muscarinic acetylcholine receptor M1" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 sub-subfamily" CHRM1 1128; "Homo sapiens (Human)" 1.05066 27 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P25103 "Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1)" "G-protein coupled receptor 1 family" TACR1 6869; "Homo sapiens (Human)" 1.02352 28 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P07477 "Trypsin-1 (EC 3.4.21.4) (Beta-trypsin) (Cationic trypsinogen) (Serine protease 1) (Trypsin I) [Cleaved into: Alpha-trypsin chain 1; Alpha-trypsin chain 2]" "Peptidase S1 family" PRSS1 5644; "Homo sapiens (Human)" 1.02158 29 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P29474 "Nitric oxide synthase, endothelial (EC 1.14.13.39) (Constitutive NOS) (cNOS) (EC-NOS) (Endothelial NOS) (eNOS) (NOS type III) (NOSIII)" "NOS family" NOS3 4846; "Homo sapiens (Human)" 0.978411 30 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C O60235 "Transmembrane protease serine 11D (EC 3.4.21.-) (Airway trypsin-like protease) [Cleaved into: Transmembrane protease serine 11D non-catalytic chain; Transmembrane protease serine 11D catalytic chain]" "Peptidase S1 family" TMPRSS11D 9407; "Homo sapiens (Human)" 0.940912 31 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C O94760 "N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (DDAH-1) (Dimethylarginine dimethylaminohydrolase 1) (EC 3.5.3.18) (DDAHI) (Dimethylargininase-1)" "DDAH family" DDAH1 23576; "Homo sapiens (Human)" 0.937482 32 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)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)" 0.928614 33 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)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)" 0.92118 34 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P03952 "Plasma kallikrein (EC 3.4.21.34) (Fletcher factor) (Kininogenin) (Plasma prekallikrein) (PKK) [Cleaved into: Plasma kallikrein heavy chain; Plasma kallikrein light chain]" "Peptidase S1 family, Plasma kallikrein subfamily" KLKB1 3818; "Homo sapiens (Human)" 0.87552 35 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P08173 "Muscarinic acetylcholine receptor M4" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM4 sub-subfamily" CHRM4 1132; "Homo sapiens (Human)" 0.873489 36 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9NUW8 "Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)" "Tyrosyl-DNA phosphodiesterase family" TDP1 55775; "Homo sapiens (Human)" 0.869185 37 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P10275 "Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)" "Nuclear hormone receptor family, NR3 subfamily" AR 367; "Homo sapiens (Human)" 0.856288 38 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P49281 "Natural resistance-associated macrophage protein 2 (NRAMP 2) (Divalent cation transporter 1) (Divalent metal transporter 1) (DMT-1) (Solute carrier family 11 member 2)" "NRAMP family" SLC11A2 4891; "Homo sapiens (Human)" 0.842819 39 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9GZQ6 "Neuropeptide FF receptor 1 (G-protein coupled receptor 147) (RFamide-related peptide receptor OT7T022)" "G-protein coupled receptor 1 family" NPFFR1 64106; "Homo sapiens (Human)" 0.82046 40 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q16581 "C3a anaphylatoxin chemotactic receptor (C3AR) (C3a-R)" "G-protein coupled receptor 1 family" C3AR1 719; "Homo sapiens (Human)" 0.790131 41 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P56817 "Beta-secretase 1 (EC 3.4.23.46) (Aspartyl protease 2) (ASP2) (Asp 2) (Beta-site amyloid precursor protein cleaving enzyme 1) (Beta-site APP cleaving enzyme 1) (Memapsin-2) (Membrane-associated aspartic protease 2)" "Peptidase A1 family" BACE1 23621; "Homo sapiens (Human)" 0.767288 42 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P00747 "Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A; Activation peptide; Angiostatin; Plasmin heavy chain A, short form; Plasmin light chain B]" "Peptidase S1 family, Plasminogen subfamily" PLG 5340; "Homo sapiens (Human)" 0.766488 43 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P08709 "Coagulation factor VII (EC 3.4.21.21) (Proconvertin) (Serum prothrombin conversion accelerator) (SPCA) (Eptacog alfa) [Cleaved into: Factor VII light chain; Factor VII heavy chain]" "Peptidase S1 family" F7 2155; "Homo sapiens (Human)" 0.76415 44 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C 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)" 0.722112 45 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P07711 "Cathepsin L1 (EC 3.4.22.15) (Cathepsin L) (Major excreted protein) (MEP) [Cleaved into: Cathepsin L1 heavy chain; Cathepsin L1 light chain]" "Peptidase C1 family" CTSL 1514; "Homo sapiens (Human)" 0.721862 46 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9Y5Z0 "Beta-secretase 2 (EC 3.4.23.45) (Aspartic-like protease 56 kDa) (Aspartyl protease 1) (ASP1) (Asp 1) (Beta-site amyloid precursor protein cleaving enzyme 2) (Beta-site APP cleaving enzyme 2) (Down region aspartic protease) (DRAP) (Memapsin-1) (Membrane-associated aspartic protease 1) (Theta-secretase)" "Peptidase A1 family" BACE2 25825; "Homo sapiens (Human)" 0.717187 47 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C P19971 "Thymidine phosphorylase (TP) (EC 2.4.2.4) (Gliostatin) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (TdRPase)" "Thymidine/pyrimidine-nucleoside phosphorylase family" TYMP 1890; "Homo sapiens (Human)" 0.713569 48 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q13547 "Histone deacetylase 1 (HD1) (EC 3.5.1.98)" "Histone deacetylase family, HD type 1 subfamily" HDAC1 3065; "Homo sapiens (Human)" 0.710895 49 1 Untitled CN(C)C(=N)N=C(N)N CN(C(=N)N=C(N)N)C Q9Y5X5 "Neuropeptide FF receptor 2 (G-protein coupled receptor 74) (G-protein coupled receptor HLWAR77) (Neuropeptide G-protein coupled receptor)" "G-protein coupled receptor 1 family" NPFFR2 10886; "Homo sapiens (Human)" 0.708687 50