FAIRMol

Docking results

Sortable table and score distributions for all docking poses. Select an experiment to filter and compare against the native ligand.

DB Docking_panel_21
Ligand priority Viewer Experiments Reverse docking
156 poses ★ Native available
Ornithine decarboxylase (ODC) · T13
Trypanosoma brucei PDB 1F3T
Why selected: Validated antitrypanosomal target linked to polyamine metabolism and eflornithine-era target biology.
# Compound Score ▲ Final rank Inter norm H-bonds Contacts Jaccard Contact recall HB recall HB role recall RMSD
1 1F3T
T13
 - - - 10 19 1.00 1.00 1.00 1.00 0.00 Å Open
2 ulfkktlib_1088
T13
 -26.970 -0.3176 -2.5139 10 13 0.60 0.63 0.44 0.57 - Open
3 OHD_ACDS_26
T13
 -26.052 1.1062 -1.1761 2 16 0.75 0.79 0.00 0.00 - Open
4 Z56911531
T13
 -24.915 2.0036 -1.1581 7 17 0.64 0.74 0.22 0.29 - Open
5 ulfkktlib_188
T13
 -25.032 2.0091 -1.1238 6 17 0.64 0.74 0.22 0.14 - Open
6 OHD_ACDS_25
T13
 -23.578 2.2007 -1.1523 3 16 0.75 0.79 0.11 0.14 - Open
7 OHD_ACDS_25
T13
 -25.370 2.2127 -1.1761 2 16 0.75 0.79 0.00 0.00 - Open
8 OHD_Leishmania_93
T13
 -17.002 2.3060 -0.7939 4 10 0.38 0.42 0.11 0.29 - Open
9 Z56911531
T13
 -23.664 2.4517 -0.8432 6 16 0.46 0.58 0.00 0.00 - Open
10 Z49732247
T13
 -19.444 2.5582 -0.9319 7 14 0.38 0.47 0.00 0.00 - Open
11 Z1157836593
T13
 -23.822 2.5782 -1.1662 5 14 0.74 0.74 0.33 0.29 - Open
12 Z56911531
T13
 -24.859 2.5790 -0.9206 9 15 0.42 0.53 0.00 0.00 - Open
13 ulfkktlib_1087
T13
 -26.254 2.6772 -1.6666 10 15 0.70 0.74 0.56 0.71 - Open
14 Z1157836593
T13
 -24.315 2.6876 -1.2222 3 17 0.64 0.74 0.22 0.29 - Open
15 Z56920485
T13
 -15.702 2.9590 -0.8674 7 15 0.42 0.53 0.00 0.00 - Open
16 Z56891526
T13
 -24.336 3.0054 -1.1012 6 13 0.60 0.63 0.33 0.43 - Open
17 Z56932065
T13
 -25.326 3.1658 -0.8069 6 15 0.42 0.53 0.00 0.00 - Open
18 OHD_Leishmania_93
T13
 -18.416 3.2466 -0.8746 6 15 0.62 0.68 0.22 0.29 - Open
19 Z56920485
T13
 -19.133 3.2759 -0.9007 7 16 0.67 0.74 0.44 0.57 - Open
20 Z57183373
T13
 -24.809 3.3145 -1.2530 10 15 0.62 0.68 0.44 0.57 - Open
21 Z56853835
T13
 -19.631 3.3165 -1.0367 3 18 0.61 0.74 0.22 0.29 - Open
22 Z56838410
T13
 -24.155 3.3580 -0.8982 6 16 0.52 0.63 0.22 0.29 - Open
23 OSA_Lib_306
T13
 -18.336 3.3583 -0.6169 2 16 0.59 0.68 0.00 0.00 - Open
24 NMT-TY0555
T13
 -27.814 3.3720 -1.4439 14 18 0.68 0.79 0.33 0.43 - Open
25 Z56891526
T13
 -22.039 3.4398 -1.2384 7 15 0.62 0.68 0.33 0.29 - Open
26 Z56920485
T13
 -24.426 3.4794 -0.9549 9 13 0.39 0.47 0.00 0.00 - Open
27 OSA_Lib_306
T13
 -20.336 3.4937 -0.6284 1 15 0.62 0.68 0.11 0.14 - Open
28 MK2
T13
 -23.571 3.4981 -0.6842 8 19 0.52 0.68 0.33 0.43 - Open
29 Z56935963
T13
 -24.102 3.5302 -0.7206 10 15 0.36 0.47 0.00 0.00 - Open
30 KB_Leish_46
T13
 -20.605 3.5835 -0.6547 3 13 0.60 0.63 0.11 0.29 - Open
31 Z56911531
T13
 -21.608 3.6493 -0.8832 10 13 0.52 0.58 0.33 0.43 - Open
32 Z56838410
T13
 -27.883 3.6733 -1.0356 5 18 0.68 0.79 0.33 0.43 - Open
33 OHD_TbNat_133
T13
 -21.719 3.8144 -0.9251 9 14 0.65 0.68 0.56 0.57 - Open
34 Z56900576
T13
 -21.309 3.8237 -0.9523 6 19 0.46 0.63 0.33 0.29 - Open
35 Z56911531
T13
 -24.479 3.8418 -0.8948 10 14 0.57 0.63 0.33 0.43 - Open
36 Z151832316
T13
 -24.569 3.8465 -0.9464 8 21 0.60 0.79 0.22 0.29 - Open
37 Z56911531
T13
 -22.922 3.8578 -0.8417 10 14 0.57 0.63 0.33 0.43 - Open
38 Z56911531
T13
 -20.673 3.8664 -0.8629 6 12 0.48 0.53 0.22 0.43 - Open
39 Z56905026
T13
 -14.200 3.9085 -0.6637 7 14 0.65 0.68 0.56 0.71 - Open
40 Z56891526
T13
 -23.731 3.9385 -1.4751 7 14 0.65 0.68 0.33 0.43 - Open
41 Z56932065
T13
 -21.079 3.9386 -0.7457 10 14 0.57 0.63 0.33 0.43 - Open
42 Z19651549
T13
 -21.047 3.9924 -1.0892 7 18 0.61 0.74 0.33 0.43 - Open
43 Z56911531
T13
 -27.692 4.0705 -1.0118 6 14 0.65 0.68 0.33 0.43 - Open
44 MK214
T13
 -19.725 4.0726 -0.8390 5 18 0.61 0.74 0.22 0.14 - Open
45 Z49724748
T13
 -25.370 4.0968 -0.9984 10 15 0.55 0.63 0.22 0.29 - Open
46 Z56920485
T13
 -20.343 4.1499 -0.8466 9 12 0.55 0.58 0.44 0.57 - Open
47 Z56932065
T13
 -26.027 4.1629 -1.0709 8 18 0.68 0.79 0.44 0.43 - Open
48 Z56905026
T13
 -21.471 4.1667 -0.8187 6 18 0.61 0.74 0.33 0.29 - Open
49 Z56853835
T13
 -22.558 4.2038 -1.2416 7 13 0.68 0.68 0.44 0.43 - Open
50 OHD_Leishmania_93
T13
 -22.892 4.2154 -1.0839 12 15 0.70 0.74 0.44 0.57 - Open
51 NMT-TY0623
T13
 -27.677 4.2171 -0.9467 8 18 0.54 0.68 0.22 0.29 - Open
52 Z151832316
T13
 -21.285 4.2469 -0.9090 10 20 0.62 0.79 0.22 0.29 - Open
53 OHD_TbNat_137
T13
 -12.725 4.2773 -0.5921 6 18 0.48 0.63 0.11 0.29 - Open
54 NMT-TY0661
T13
 -22.713 4.2807 -1.1447 11 19 0.52 0.68 0.56 0.57 - Open
55 Z49732247
T13
 -25.618 4.3179 -1.2257 6 18 0.68 0.79 0.33 0.29 - Open
56 KB_Leish_178
T13
 -27.392 4.3219 -0.8303 6 20 0.56 0.74 0.11 0.29 - Open
57 TC89
T13
 -26.016 4.3687 -0.7445 7 18 0.54 0.68 0.22 0.29 - Open
58 NMT-TY0655
T13
 -27.688 4.3710 -0.9495 9 13 0.39 0.47 0.22 0.29 - Open
59 TC426
T13
 -21.415 4.4457 -1.0956 12 18 0.54 0.68 0.44 0.43 - Open
60 Z56920485
T13
 -26.086 4.4808 -1.0269 8 16 0.59 0.68 0.33 0.43 - Open
61 Z56174643
T13
 -23.502 4.4992 -1.0220 5 15 0.55 0.63 0.33 0.43 - Open
62 Z47741866
T13
 -21.652 4.5090 -0.9500 6 14 0.65 0.68 0.22 0.29 - Open
63 NMT-TY0929
T13
 -25.742 4.5381 -0.9492 8 17 0.71 0.79 0.56 0.57 - Open
64 Z57907181
T13
 -19.581 4.8635 -0.7105 7 19 0.46 0.63 0.44 0.43 - Open
65 Z56932065
T13
 -25.774 4.8646 -0.8713 11 14 0.57 0.63 0.33 0.43 - Open
66 KB_HAT_108
T13
 -23.585 4.8711 -1.0377 11 20 0.70 0.84 0.44 0.43 - Open
67 Z49907494
T13
 -17.487 4.8743 -0.8943 4 15 0.62 0.68 0.22 0.43 - Open
68 Z94528692
T13
 -22.793 4.8834 -1.0522 9 18 0.61 0.74 0.67 0.71 - Open
69 Z56778237
T13
 -22.111 4.8941 -1.0033 9 14 0.57 0.63 0.22 0.29 - Open
70 Z57907181
T13
 -19.365 4.8971 -0.7110 7 18 0.48 0.63 0.44 0.43 - Open
71 OSA_Lib_306
T13
 -18.482 4.8986 -0.6092 3 16 0.67 0.74 0.22 0.29 - Open
72 Z49614230
T13
 -23.112 4.9256 -1.0606 8 14 0.57 0.63 0.33 0.43 - Open
73 KB_Leish_48
T13
 -18.546 5.0482 -1.0444 6 20 0.62 0.79 0.22 0.14 - Open
74 Z56900576
T13
 -23.008 5.0960 -0.8455 8 14 0.65 0.68 0.44 0.57 - Open
75 Z56778237
T13
 -20.232 5.1460 -0.9339 9 14 0.57 0.63 0.22 0.29 - Open
76 Z56842318
T13
 -23.991 5.1710 -1.0318 4 14 0.57 0.63 0.33 0.29 - Open
77 KB_HAT_116
T13
 -30.188 5.1868 -1.0577 9 19 0.73 0.84 0.44 0.43 - Open
78 Z57387493
T13
 -24.537 5.2095 -1.2053 9 17 0.71 0.79 0.67 0.71 - Open
79 Z49724748
T13
 -24.829 5.2413 -1.0922 7 18 0.54 0.68 0.44 0.43 - Open
80 Z56784490
T13
 -18.085 5.3274 -0.7468 4 17 0.57 0.68 0.33 0.43 - Open
81 OHD_Babesia_43
T13
 -23.375 5.3787 -0.6987 4 19 0.58 0.74 0.11 0.29 - Open
82 KB_HAT_48
T13
 -21.370 5.4029 -1.0614 8 16 0.59 0.68 0.22 0.29 - Open
83 Z56175996
T13
 -25.300 5.5700 -0.9141 6 18 0.61 0.74 0.22 0.29 - Open
84 Z57728363
T13
 -20.444 5.6241 -0.8942 12 18 0.76 0.84 0.56 0.43 - Open
85 TC392
T13
 -26.549 5.6308 -1.0413 9 21 0.67 0.84 0.33 0.43 - Open
86 Z56900576
T13
 -21.225 5.6355 -0.8020 5 15 0.62 0.68 0.33 0.29 - Open
87 Z18893939
T13
 -15.666 5.7562 -1.0690 13 16 0.59 0.68 0.67 0.57 - Open
88 OHD_Babesia_29
T13
 -19.439 5.8229 -0.9029 3 20 0.56 0.74 0.22 0.14 - Open
89 Z49724748
T13
 -22.137 5.8256 -1.0401 8 16 0.67 0.74 0.44 0.43 - Open
90 TC391
T13
 -23.912 5.9364 -0.9810 8 18 0.61 0.74 0.33 0.43 - Open
91 OHD_MAC_27
T13
 -15.766 6.0519 -0.6988 7 22 0.41 0.63 0.22 0.29 - Open
92 Z275595534
T13
 -26.867 6.1606 -0.7637 8 19 0.58 0.74 0.44 0.43 - Open
93 KB_Leish_46
T13
 -17.573 6.1971 -0.6910 5 17 0.57 0.68 0.44 0.43 - Open
94 Z49620424
T13
 -29.352 6.2656 -1.0240 9 16 0.59 0.68 0.56 0.43 - Open
95 KB_Leish_114
T13
 -39.966 6.3079 -0.8256 9 21 0.67 0.84 0.33 0.43 - Open
96 KB_HAT_110
T13
 -19.719 6.3532 -1.0095 11 17 0.64 0.74 0.44 0.43 - Open
97 Z56175996
T13
 -19.038 6.3737 -0.7379 5 14 0.65 0.68 0.33 0.43 - Open
98 Z56071560
T13
 -19.472 6.3803 -0.7126 5 21 0.54 0.74 0.00 0.00 - Open
99 OHD_MAC_2
T13
 -23.017 6.3955 -0.7042 9 22 0.52 0.74 0.22 0.29 - Open
100 Z1213671973
T13
 -36.985 6.4504 -0.7814 5 18 0.48 0.63 0.22 0.29 - Open
101 Z44831771
T13
 -19.971 6.5349 -0.7101 12 18 0.48 0.63 0.44 0.43 - Open
102 Z1213671973
T13
 -29.884 6.5521 -0.8210 7 18 0.48 0.63 0.33 0.43 - Open
103 OHD_MAC_54
T13
 -16.641 6.5735 -0.7250 11 20 0.39 0.58 0.33 0.43 - Open
104 OHD_MAC_75
T13
 -25.913 6.6164 -1.0449 11 24 0.54 0.79 0.56 0.57 - Open
105 Z56784540
T13
 -27.476 6.6328 -0.7475 6 18 0.61 0.74 0.00 0.00 - Open
106 KB_chagas_184
T13
 -24.732 6.6930 -0.6889 7 23 0.50 0.74 0.11 0.14 - Open
107 NMT-TY0612
T13
 -25.889 6.7407 -0.8665 10 22 0.58 0.79 0.44 0.43 - Open
108 KB_HAT_192
T13
 -23.269 6.7552 -0.8056 9 20 0.56 0.74 0.33 0.29 - Open
109 NMT-TY0920
T13
 -22.121 6.9295 -0.8430 9 16 0.67 0.74 0.56 0.71 - Open
110 Z68347375
T13
 -31.929 6.9296 -1.0299 9 16 0.67 0.74 0.56 0.57 - Open
111 MK132
T13
 -25.437 6.9404 -0.8188 11 16 0.75 0.79 0.67 0.71 - Open
112 Z44847963
T13
 -20.145 7.0211 -0.7165 7 17 0.64 0.74 0.22 0.29 - Open
113 OHD_ACDS_35
T13
 -26.599 7.0652 -0.8399 3 18 0.76 0.84 0.11 0.14 - Open
114 MK132
T13
 -28.863 7.0902 -0.8405 8 15 0.70 0.74 0.67 0.71 - Open
115 OHD_MAC_38
T13
 -24.093 7.1093 -0.9529 10 19 0.73 0.84 0.56 0.57 - Open
116 OHD_TB2021_74
T13
 -15.626 7.1248 -0.3400 4 18 0.48 0.63 0.00 0.00 - Open
117 NMT-TY0701
T13
 -25.445 7.1725 -0.9921 9 16 0.75 0.79 0.56 0.71 - Open
118 OHD_MAC_34
T13
 -24.210 7.1846 -0.9244 13 21 0.67 0.84 0.56 0.57 - Open
119 Z32749009
T13
 -24.251 7.2227 -0.7224 4 21 0.54 0.74 0.11 0.29 - Open
120 Z44856621
T13
 -15.364 7.2783 -0.5697 4 16 0.40 0.53 0.22 0.29 - Open
121 KB_Leish_188
T13
 -25.919 7.2806 -0.6041 4 18 0.42 0.58 0.22 0.29 - Open
122 KB_HAT_172
T13
 -16.759 7.2909 -0.6040 2 18 0.37 0.53 0.00 0.00 - Open
123 MK132
T13
 -27.666 7.3809 -0.8491 8 16 0.59 0.68 0.44 0.43 - Open
124 NMT-TY0958
T13
 -18.166 7.4082 -0.7857 11 20 0.44 0.63 0.44 0.57 - Open
125 NMT-TY0959
T13
 -28.228 7.4087 -1.1218 10 20 0.70 0.84 0.56 0.57 - Open
126 OHD_MAC_46
T13
 -20.044 7.4149 -0.9081 10 19 0.52 0.68 0.67 0.86 - Open
127 OHD_MAC_34
T13
 -22.427 7.4707 -0.9555 13 22 0.58 0.79 0.56 0.57 - Open
128 OHD_MAC_21
T13
 -20.065 7.5634 -0.8247 11 20 0.62 0.79 0.56 0.57 - Open
129 Z56071560
T13
 -25.760 7.5816 -0.7317 5 21 0.54 0.74 0.00 0.00 - Open
130 Z49597668
T13
 -31.602 7.6201 -0.9638 9 18 0.54 0.68 0.67 0.71 - Open
131 OHD_MAC_27
T13
 -23.207 7.8310 -1.0085 11 22 0.58 0.79 0.56 0.57 - Open
132 OHD_MAC_54
T13
 -20.351 7.8748 -0.8509 11 22 0.58 0.79 0.22 0.29 - Open
133 OHD_MAC_33
T13
 -23.520 8.0039 -0.9658 7 19 0.73 0.84 0.44 0.43 - Open
134 NMT-TY0680
T13
 -21.973 8.0627 -0.7655 11 21 0.54 0.74 0.44 0.43 - Open
135 OHD_MAC_35
T13
 -16.013 8.1196 -0.6444 11 22 0.58 0.79 0.56 0.57 - Open
136 Z56849557
T13
 -17.648 8.2571 -0.5544 4 22 0.58 0.79 0.11 0.14 - Open
137 KB_HAT_90
T13
 -26.315 8.2648 -0.8942 9 22 0.64 0.84 0.56 0.57 - Open
138 OHD_MAC_43
T13
 -24.145 8.6648 -0.8590 14 22 0.52 0.74 0.44 0.43 - Open
139 OHD_MAC_75
T13
 -15.378 8.7627 -0.7678 12 18 0.68 0.79 0.56 0.57 - Open
140 Z44831771
T13
 -21.902 8.8989 -0.8143 9 17 0.50 0.63 0.22 0.43 - Open
141 OHD_MAC_26
T13
 -21.506 8.9590 -0.6792 10 19 0.73 0.84 0.56 0.57 - Open
142 OHD_MAC_5
T13
 -12.309 8.9790 -0.6409 9 20 0.50 0.68 0.22 0.43 - Open
143 OHD_MAC_21
T13
 -24.453 9.0783 -0.8796 11 20 0.62 0.79 0.33 0.43 - Open
144 OHD_MAC_26
T13
 -21.852 9.1540 -0.7909 9 23 0.56 0.79 0.56 0.57 - Open
145 OHD_MAC_67
T13
 -20.457 9.4185 -0.8751 11 23 0.56 0.79 0.44 0.43 - Open
146 OHD_MAC_77
T13
 -23.520 9.8518 -0.9833 16 22 0.58 0.79 0.67 0.71 - Open
147 OHD_MAC_70
T13
 -16.917 9.8722 -0.6226 9 19 0.73 0.84 0.56 0.57 - Open
148 OHD_MAC_1
T13
 -33.887 9.9224 -0.9828 13 24 0.59 0.84 0.56 0.57 - Open
149 OHD_MAC_16
T13
 -13.946 10.9665 -0.8135 14 21 0.67 0.84 0.33 0.57 - Open
150 OHD_MAC_5
T13
 -19.190 12.2610 -0.7142 11 22 0.64 0.84 0.67 0.71 - Open
151 OHD_TbNat_136
T13
 13.347 12.3286 -0.4058 8 28 0.57 0.89 0.33 0.29 - Open
152 MK132
T13
 -25.111 53.8572 -0.8676 11 18 0.61 0.74 0.56 0.57 - Open
153 MK132
T13
 -27.377 53.9116 -0.7900 9 16 0.75 0.79 0.78 0.86 - Open
154 MK132
T13
 -27.530 54.7358 -0.8766 10 17 0.71 0.79 0.56 0.57 - Open
155 MK132
T13
 -29.806 55.5944 -0.8554 13 17 0.71 0.79 0.56 0.57 - Open
156 MK132
T13
 -29.197 56.4990 -0.8478 10 18 0.68 0.79 0.56 0.57 - Open

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