TTD_Target_ID Target_Name TTD_Drug_ID Drug_Name Drug_Highest_Status Drug_PubchemID Molecular_Formula Molecular_Weight Canonical_SMILES Activity Binder_Type T30081 Thymidine kinase 1 D03TGJ Sorivudine Approved 5282192 C11H13BrN2O6 349.13 C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/Br IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 D07XSN Cytarabine Approved 6253 C9H13N3O5 243.22 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 D0Z8EX Stavudine Approved 18283 C10H12N2O4 224.21 CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO Ki = 580000 nM Non binder T30081 Thymidine kinase 1 B05NKD 9-(2''-O-Pentanoyl-beta-D-arabinofuranosyl)guanine Investigative 136118006 C15H21N5O6 367.36 CCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 B2W3IT 3''-(4-Butyl-1,2,3-triazol-1-yl)-3''-deoxy-beta-D-thymidine Investigative 46700799 C16H23N5O4 349.38 CCCCC1=CN(N=N1)[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C IC50 = 366000 nM Non binder T30081 Thymidine kinase 1 B2WJ0Z 1-(2''-O-Octanoyl-beta-D-arabinofuranosyl)thymine Investigative 44437450 C18H28N2O7 384.4 CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 B40WCH 3''-(4-Propyl-1,2,3-triazol-1-yl)-3''-deoxythymidine Investigative 46888107 C17H25N5O4 363.4 CCCCCC1=CN(N=N1)[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C IC50 = 311000 nM Non binder T30081 Thymidine kinase 1 B4B3NS [(2S,3S,4R,5R)-3-(Aminomethyl)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate Investigative 3006432 C11H18N3O8P 351.25 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)CN)O Ki = 280000 nM Non binder T30081 Thymidine kinase 1 B6CGW4 1-(4-Aminomethyl-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione Investigative 508215 C11H17N3O4 255.27 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CN Ki = 220000 nM Non binder T30081 Thymidine kinase 1 B6HB2A 1-[(2R,4S,5S)-5-(Hydroxymethyl)-4-(5-phenyltriazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione Investigative 46884566 C18H19N5O4 369.4 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=CN=N3)C4=CC=CC=C4 IC50 >= 500000 nM Non binder T30081 Thymidine kinase 1 B6L9RS 1-(2''-O-Octyl-beta-D-arabinofuranosyl)cytosine Investigative 44437480 C18H29N3O6 383.4 CCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 B70CJI 6-[4-(6-Fluorohexoxy)phenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one Investigative 24750413 C23H27FN2O6 446.5 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)OCCCCCCF)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 B73MFB Decanoic acid 2-[5-((E)-2-bromo-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yl ester Investigative 10097595 C21H31BrN2O7 503.4 CCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 B76DEQ Chembl285105 Investigative 22489180 C17H20N2O6 348.3 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3 IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 B7CQ5V 5-[(Z)-2-Bromoethenyl]-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione Investigative 46874452 C11H13BrN2O6 349.13 C1=C(C(=O)NC(=O)N1C2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C\\Br IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 B8ZW9U 6-(2-Fluorophenyl)-3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one Investigative 44420582 C17H15FN2O5 346.31 C1[C@@H]([C@H](OC1N2C=C3C=C(OC3=NC2=O)C4=CC=CC=C4F)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BA7H5W 2',3'-Didehydro-2',3'-dideoxyuridine Investigative 65159 C9H10N2O4 210.19 C1=C[C@@H](O[C@@H]1CO)N2C=CC(=O)NC2=O Ki = 445000 nM Non binder T30081 Thymidine kinase 1 BABI90 3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(3-hydroxyphenyl)furo[2,3-d]pyrimidin-2(3H)-one Investigative 44420577 C17H16N2O6 344.32 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC(=CC=C4)O)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BDV7M9 2'',3''-Dideoxy-3''-(2-hydroxyethyldithio)thymidine Investigative 44560491 C12H18N2O5S2 334.4 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SSCCO IC50 = 405000 nM Non binder T30081 Thymidine kinase 1 BEF45N Dodecanoic acid 4-hydroxy-5-hydroxymethyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester Investigative 491807 C20H32N2O7 412.5 CCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BEVD62 5-Methyl-1-[4-(4-methyl-piperazin-1-yl)-but-2-enyl]-1H-pyrimidine-2,4-dione Investigative 44333437 C14H22N4O2 278.35 CC1=CN(C(=O)NC1=O)C/C=C\\CN2CCN(CC2)C IC50 = 491000 nM Non binder T30081 Thymidine kinase 1 BF5JZ2 2',3'-Didehydro-3'-deoxy-4-thiothymidine Investigative 3000238 C10H12N2O3S 240.28 CC1=CN(C(=O)NC1=S)[C@H]2C=C[C@H](O2)CO Ki = 1690000 nM Non binder T30081 Thymidine kinase 1 BF6UE8 3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-methoxyphenyl)furo[2,3-d]pyrimidin-2-one Investigative 44420579 C18H18N2O6 358.3 COC1=CC=CC(=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BG76ZV 9-beta-d-Arabinofuranosylguanine Investigative 135499520 C10H13N5O5 283.24 C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BGSW65 Octanoic acid 2-[5-(2-bromo-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yl ester Investigative 6476766 C19H27BrN2O7 475.3 CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BGV09H 4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-octyloxy-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one Investigative 90663608 C17H29N3O5 355.4 CCCCCCCCO[C@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BH15JL 2'beta-(Dodecanoyloxy)thymidine Investigative 44437451 C22H36N2O7 440.5 CCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O IC50 >= 1000000 nM Non binder T30081 Thymidine kinase 1 BHSJ53 3'-[3-[3-(Trifluoromethyl)-4-chlorophenyl]thioureido]-5'-O-trityl-3'-deoxythymidine Investigative 46197226 C37H32ClF3N4O4S 721.2 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)NC(=S)NC6=CC(=C(C=C6)Cl)C(F)(F)F IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BJS65D Spongothymidine Investigative 65049 C10H14N2O6 258.23 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BKC27E 2'',3''-Dideoxy-3''-(2-aminoethyldithio)thymidine Investigative 44560560 C12H19N3O4S2 333.4 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SSCCN IC50 = 418000 nM Non binder T30081 Thymidine kinase 1 BKJ7A2 1-[(2R,4S,5S)-4-(Fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione Investigative 477015 C11H15FN2O4 258.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CF Ki = 970000 nM Non binder T30081 Thymidine kinase 1 BKO84H Pentanoic acid 4-hydroxy-5-hydroxymethyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester Investigative 491808 C15H22N2O7 342.34 CCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BL4FE9 3'-Deoxy-4-thiothymidine Investigative 3000253 C10H14N2O3S 242.3 CC1=CN(C(=O)NC1=S)[C@H]2CC[C@H](O2)CO Ki = 1600000 nM Non binder T30081 Thymidine kinase 1 BL5BM6 6-(4-Fluorophenyl)-3-(2-deoxy-beta-D-ribofuranosyl)furo[2,3-d]pyrimidine-2(3H)-one Investigative 10269114 C17H15FN2O5 346.31 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)F)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BL7Q2N 1-(3-Benzyloxy-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione Investigative 491811 C17H20N2O6 348.3 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3 IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BN26SO 1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]thiourea Investigative 46885250 C18H18ClF3N4O4S 478.9 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F IC50 = 316000 nM Non binder T30081 Thymidine kinase 1 BN2LP4 3'-(Azidomethyl)-3'-deoxythymidine Investigative 477012 C11H15N5O4 281.27 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CN=[N+]=[N-] Ki = 1040000 nM Non binder T30081 Thymidine kinase 1 BO4Y7V 6-[3-(6-Fluorohexoxy)phenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one Investigative 24750304 C23H27FN2O6 446.5 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC(=CC=C4)OCCCCCCF)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BORX53 N2-Octanoyl-9-(2''-O-octanoyl-beta-D-arabinofuranosyl)guanine Investigative 136118007 C26H41N5O7 535.6 CCCCCCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC(=O)CCCCCCC IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BP71MY 5'-O-Benzoyl-3'-deoxythymidine Investigative 72230 C17H18N2O5 330.33 CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COC(=O)C3=CC=CC=C3 Ki = 425000 nM Non binder T30081 Thymidine kinase 1 BP8O1M 9-(2''-O-Octanoyl-beta-D-arabinofuranosyl)guanine Investigative 136118008 C18H27N5O6 409.4 CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BP9D5R 5-[(E)-2-Bromoethenyl]-1-[(2R,4S,5S)-4-[4-(4-chlorophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione Investigative 46197457 C19H17BrClN5O4 494.7 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)N3C=C(N=N3)C4=CC=C(C=C4)Cl IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BQ38MG [(2S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl benzoate Investigative 14308783 C16H16N2O5 316.31 C1C[C@@H](O[C@@H]1COC(=O)C2=CC=CC=C2)N3C=CC(=O)NC3=O Ki = 975000 nM Non binder T30081 Thymidine kinase 1 BQ6PX8 2'',3''-Dideoxy-3''-(trichloromethyldithio)thymidine Investigative 44560487 C11H13Cl3N2O4S2 407.7 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SSC(Cl)(Cl)Cl IC50 = 365000 nM Non binder T30081 Thymidine kinase 1 BQ7YJ3 6-[3-(2-Fluoroethoxy)phenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one Investigative 44420578 C19H19FN2O6 390.4 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC(=CC=C4)OCCF)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BQS6V4 1-(4-Hydroxy-5-hydroxymethyl-3-octyloxy-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione Investigative 44437453 C18H30N2O6 370.4 CCCCCCCCO[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BR2AW6 N3-Octyl-1-(beta-D-arabinofuranosyl)thymine Investigative 44437452 C18H30N2O6 370.4 CCCCCCCCN1C(=O)C(=CN(C1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BRLT48 2',3'-Didehydro-2',3'-dideoxy-4-thiouridine Investigative 3000255 C9H10N2O3S 226.25 C1=C[C@@H](O[C@@H]1CO)N2C=CC(=S)NC2=O Ki = 1690000 nM Non binder T30081 Thymidine kinase 1 BRO80M 1-[2''-O-(6-Aminohexanoyl)-beta-D-arabinofuranosyl]-5(E)-(2-bromovinyl)uracil Investigative 44437478 C17H24BrN3O7 462.3 C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCN)/C=C/Br IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BTO4V3 2',3'-Dideoxy-4-thiouridine Investigative 3000256 C9H12N2O3S 228.27 C1C[C@@H](O[C@@H]1CO)N2C=CC(=S)NC2=O Ki = 1275000 nM Non binder T30081 Thymidine kinase 1 BTR5N8 3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-hydroxyphenyl)furo[2,3-d]pyrimidin-2-one Investigative 24750302 C17H16N2O6 344.32 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)O)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BV6K8F 1-[2''-O-(4-Aminobutanoyl)-beta-D-arabinofuranosyl]-5(E)-(2-bromovinyl)uracil Investigative 44437477 C15H20BrN3O7 434.24 C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCN)/C=C/Br IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BVG4B3 5-[(E)-2-Bromoethenyl]-1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxolan-2-yl]pyrimidine-2,4-dione Investigative 46197456 C19H18BrN5O4 460.3 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)N3C=C(N=N3)C4=CC=CC=C4 IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BWS15N 6-[4-(2-Fluoroethoxy)phenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one Investigative 24750303 C19H19FN2O6 390.4 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)OCCF)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BX0U7Z 1-(4,5-Bis-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione Investigative 9837976 C11H16N2O5 256.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CO Ki = 420000 nM Non binder T30081 Thymidine kinase 1 BX3S5G 1-(4-Dibenzylamino-but-2-enyl)-5-methyl-1H-pyrimidine-2,4-dione Investigative 44333390 C23H25N3O2 375.5 CC1=CN(C(=O)NC1=O)C/C=C\\CN(CC2=CC=CC=C2)CC3=CC=CC=C3 IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BY2AV5 3-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(4-methoxy-phenyl)-3H-furo[2,3-d]pyrimidin-2-one Investigative 504626 C18H18N2O6 358.3 COC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O IC50 > 500000 nM Non binder T30081 Thymidine kinase 1 BY9U1V Methoxy-acetic acid 2-[5-(2-bromo-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yl ester Investigative 6476767 C14H17BrN2O8 421.2 COCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O IC50 > 1000000 nM Non binder T30081 Thymidine kinase 1 BZMB09 5-Methyl-1-[4-(trityl-amino)-but-2-enyl]-1H-pyrimidine-2,4-dione Investigative 10003208 C28H27N3O2 437.5 CC1=CN(C(=O)NC1=O)C/C=C\\CNC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 IC50 > 500000 nM Non binder