Thiols Formal Charge 0 - Part 3

Page 1 of 6 >>
MoleculeCat_No Molecular_Weight druglike XScore-agonist pKd Autodock-agonist kcal/mol XScore-antagonist pKd Autodock-antagonist kcal/mol druglike_Rank Index agonist Index antagonist
R518832 301.79 -42.97 5.46 -5.81 6.16 -7.72 529 1 1
R518840 327.40 -41.73 5.36 -5.26 5.60 -6.07 511 2 2
R518859 293.81 -29.36 5.46 -5.32 5.61 -6.16 199 3 3
R518867 315.48 -27.29 5.60 -3.44 6.23 -4.08 144 4 4
R518875 281.38 -40.40 5.57 -5.63 6.29 -6.23 486 5 5
R520942 292.40 -31.09 6.10 -7.42 5.63 -6.03 249 6 6
R527246 182.20 -9.82 4.84 -4.92 4.90 -4.97 21 7 7
R543012 350.78 -18.48 5.12 -4.96 5.48 -6.08 45 8 8
R543020 316.34 -12.69 5.27 -4.66 5.68 -5.77 28 9 9
R558036 296.39 -32.21 5.54 -3.30 5.42 -3.56 282 10 10
R558087 280.39 -36.03 6.00 -6.11 5.71 -6.33 386 11 11
R558125 296.39 -37.79 5.71 -3.60 5.84 -3.39 437 12 12
R558133 383.72 -29.13 5.66 -7.49 6.02 -7.64 192 13 13
R558532 243.28 -49.63 5.36 -5.72 5.64 -6.70 577 14 14
R558567 290.34 -30.70 5.30 -5.45 5.79 -6.94 241 15 15
R558575 342.37 -46.83 5.45 -6.01 5.97 -6.88 566 16 16
R558605 283.35 -41.99 5.30 -4.89 5.93 -6.09 514 17 17
R558613 247.32 -27.41 5.08 -4.48 5.32 -5.17 149 18 18
R558648 343.40 -37.77 5.10 -4.76 5.74 -5.75 436 19 19
R558656 343.40 -43.12 4.86 -1.63 5.56 -3.40 534 20 20
R558672 273.31 -51.19 5.23 -5.68 5.67 -6.63 581 21 21
R558699 373.43 -37.39 4.70 -1.15 5.27 -2.52 429 22 22
R558745 319.42 -28.24 5.12 -4.74 5.86 -6.09 168 23 23
R558850 346.24 -43.03 5.44 -5.90 5.79 -7.69 532 24 24
R600741 289.40 -25.02 5.37 -4.95 6.01 -6.54 96 25 25
R601101 212.27 -37.99 5.07 -3.55 5.37 -3.90 445 26 26
R602205 239.30 -13.38 5.00 -8.21 4.99 -9.10 30 27 27
R605352 327.40 -27.59 5.23 -6.42 5.73 -7.15 151 28 28
R605379 328.26 -32.21 5.28 -6.07 5.96 -6.68 282 29 29
R605387 349.45 -22.88 5.14 -5.00 5.57 -5.44 73 30 30
R605417 360.27 -45.10 5.53 -6.33 6.28 -7.39 553 31 31
R605433 297.37 -26.08 5.31 -6.43 5.79 -6.87 117 32 32
R605441 311.40 -42.66 5.25 -5.82 6.28 -6.76 524 33 33
R605468 281.38 -39.30 5.85 -6.43 6.36 -7.70 468 34 34
R605484 336.24 -31.55 5.37 -8.11 5.93 -8.80 263 35 35
R605506 268.34 -25.25 5.08 -7.83 5.60 -8.60 101 36 36
R605581 323.46 -26.55 5.71 -5.33 6.23 -4.85 130 37 37
R605654 195.24 -35.45 4.69 -6.80 4.73 -6.73 367 38 38
R605700 317.79 -43.83 5.19 -5.59 5.79 -6.54 545 39 39
R605719 362.24 -43.83 5.25 -5.77 5.81 -5.74 545 40 40
R612383 193.23 -16.96 5.07 -6.02 5.11 -6.79 40 41 41
R614882 133.20 -14.59 4.50 -3.81 4.51 -5.01 33 42 42
R616834 331.32 -27.71 5.27 -6.65 5.07 -6.81 158 43 43
R618705 375.37 -62.37 5.92 -4.31 6.28 -4.56 590 44 44
R619396 276.36 -13.76 5.36 -6.55 5.69 -7.07 31 45 45
R625612 449.52 -16.48 6.09 -6.86 6.65 -6.31 37 46 46
R625639 465.48 -12.62 5.45 -1.75 5.57 -0.48 27 47 47
R629227 538.56 -42.86 6.06 -10.89 6.41 -10.68 527 48 48
R629766 349.88 -36.35 5.48 -8.26 5.02 -7.89 400 49 49
R633801 327.40 -45.53 5.24 -5.52 5.98 -6.08 560 50 50
R633828 349.24 -34.73 5.62 -7.38 5.90 -8.03 349 51 51
R633844 274.17 -33.12 5.16 -6.60 5.15 -7.27 310 52 52
R633852 336.24 -48.79 5.46 -6.55 6.10 -7.07 576 53 53
R634220 239.72 -30.58 5.17 -6.48 5.43 -6.93 236 54 54
R634247 250.28 -36.65 5.17 -5.33 5.22 -6.31 406 55 55
R634263 281.38 -42.28 5.87 -6.34 6.47 -7.73 517 56 56
R634336 267.35 -41.03 5.80 -6.13 6.32 -7.07 497 57 57
R637157 250.28 -11.49 4.88 -2.44 5.24 -3.42 26 58 5
R665959 338.47 -3.94 5.02 -4.91 5.37 -6.06 13 59 59
R665967 366.52 -3.18 5.10 -5.10 5.24 -5.71 12 60 60
R685712 172.25 -8.03 4.85 -4.56 4.88 -5.46 17 61 61
R688827 332.22 -45.27 5.47 -6.78 6.10 -8.38 558 62 62
R702145 226.30 -18.78 5.54 -5.91 5.89 -7.24 46 63 63
R734608 166.20 0.03 4.65 -4.80 4.73 -5.81 11 64 64
R734659 166.20 1.04 4.66 -4.84 4.65 -5.26 10 65 65
R770884 316.38 2.64 5.35 -6.36 5.67 -7.02 6 66 66
R770957 360.39 2.85 4.93 -6.55 5.48 -8.21 5 67 67
R773972 265.31 -10.03 5.05 -7.02 4.90 -6.39 22 68 68
R839302 449.32 -29.99 5.17 -3.70 5.60 -3.99 221 69 69
R839329 336.45 -26.23 5.80 -4.53 6.13 -5.49 122 70 70
R839337 446.52 -42.98 5.69 -5.42 5.48 -4.60 530 71 71
R839345 384.45 -26.52 5.33 -6.67 5.88 -7.42 128 72 72
R839353 400.45 -30.52 5.24 -2.49 5.85 -3.64 232 73 73
R839361 386.42 -32.61 5.09 -3.78 5.66 -4.06 294 74 74
R839388 358.39 -37.96 5.36 -7.33 5.39 -7.16 443 75 75
R839396 360.45 -33.55 5.31 -4.62 5.99 -6.32 321 76 76
R839418 390.46 -29.13 5.48 -5.92 6.02 -6.67 192 77 77
R839426 440.52 -26.35 5.90 -6.29 6.14 -6.62 125 78 78
R839434 476.55 -42.47 5.47 -5.00 5.14 -4.44 519 79 79
R839442 374.84 -39.19 5.22 -7.31 5.86 -7.70 467 80 80
R839450 400.45 -25.53 5.24 -2.71 5.40 -1.71 107 81 81
R839469 400.45 -29.92 5.27 -1.28 5.45 0.33 217 82 82
R839477 356.40 -20.06 5.39 -3.31 5.81 -3.42 54 83 83
R839485 358.39 -37.99 5.36 -7.29 5.28 -7.34 445 84 84
R839493 435.30 -34.17 5.15 -7.29 5.84 -7.45 337 85 85
R839507 430.48 -30.83 4.90 -0.97 5.29 -0.54 247 86 86
R839515 386.49 -33.11 5.39 0.00 5.73 -0.88 309 87 87
R839523 430.48 -26.19 5.01 -0.19 4.74 0.24 120 88 88
R839531 458.49 -27.87 5.00 -0.98 5.16 -0.19 160 89 89
R839558 476.55 -40.81 5.67 -6.69 5.00 -5.07 493 90 90
R839566 419.30 -37.84 5.30 -7.33 5.91 -8.21 439 91 91
R839574 400.88 -29.16 5.83 -4.58 5.84 -5.59 194 92 92
R839582 427.52 -27.39 5.49 -0.25 4.99 -0.08 147 93 93
R839590 400.45 -28.74 5.19 -2.23 5.40 -1.52 182 94 94
R839604 344.39 -31.54 5.55 -8.14 5.86 -7.60 261 95 95
R839612 370.43 -32.89 5.18 -1.58 5.68 -2.43 304 96 96
R839620 372.40 -20.45 5.41 -3.60 5.68 -2.90 58 97 97
R839639 383.47 -35.98 5.37 -2.11 5.76 -1.53 384 98 98
R839647 374.84 -37.87 5.28 -7.48 5.59 -6.66 440 99 99
R839655 419.30 -37.87 5.39 -6.86 5.97 -8.00 440 100 100
Page 1 of 6 >>