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- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 24 families. | |||||
1 | 6CW7 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
2 | 4QLG | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
3 | 4RGC | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
4 | 5UIP | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
5 | 5Z6J | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
6 | 1RB2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 1RA9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
8 | 3QYL | Ki = 1 uM | 7ME | C9 H14 N4 | C[C@H]1CCc.... |
9 | 1RA1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
10 | 1RX6 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
11 | 6MTH | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
12 | 1JOM | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
13 | 2D0K | Kd = 9.51 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
14 | 1DRA | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
15 | 6MT8 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
16 | 1RC4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
17 | 5Z6M | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
18 | 2ANQ | ic50 = 0.075 uM | C1A | C14 H22 N8 S2 | [H]/N=C(/N.... |
19 | 4PSY | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
20 | 4KJJ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
21 | 5CCC | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
22 | 3QYO | Ki = 7 uM | Q24 | C8 H8 N4 | c1ccc2c(c1.... |
23 | 6DFR | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
24 | 4P68 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
25 | 1RX1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
26 | 1TDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
27 | 3OCH | - | 2MX | C49 H62 N18 O8 | CN(Cc1cnc2.... |
28 | 7DFR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
29 | 4PSS | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
30 | 6CXK | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
31 | 5UJX | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
32 | 6MR9 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
33 | 2DRC | Kd = 0.13 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
34 | 3R33 | Ki = 0.8 uM | 6ME | C9 H14 N4 | C[C@H]1CCc.... |
35 | 1RB3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
36 | 1DHI | Kd = 55 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
37 | 1DYI | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
38 | 1RA2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
39 | 4DFR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
40 | 4PST | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
41 | 5UIO | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
42 | 3DAU | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
43 | 4NX7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
44 | 3QL3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
45 | 4PTH | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
46 | 4GH8 | Kd = 2.6 uM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
47 | 4P3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
48 | 3QL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
49 | 4P66 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
50 | 5W3Q | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
51 | 5CC9 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
52 | 1DRB | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
53 | 1RG7 | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
54 | 1DDS | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
55 | 1DRH | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
56 | 6CYV | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
57 | 4QLF | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
58 | 1RH3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
59 | 1RA8 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
60 | 1DHJ | Kd = 281 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
61 | 4PTJ | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
62 | 1RX3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
63 | 5UIH | Kd = 0.188 mM | 8CV | C10 H15 N5 | [H]/N=C(/N.... |
64 | 5Z6F | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
65 | 1DYH | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
66 | 1RX9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
67 | 3DRC | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
68 | 1DDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
69 | 1JOL | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
70 | 6CQA | - | PQD | C17 H16 N6 | c1cc(cc(c1.... |
71 | 1RX4 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
72 | 1RA3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
73 | 5Z6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
74 | 4P3Q | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
75 | 4KJK | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
76 | 1RF7 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
77 | 1RX5 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
78 | 4QLE | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
79 | 1RX2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
80 | 1RX7 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
81 | 4NX6 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
82 | 5Z6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
83 | 1DYJ | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
84 | 4KJL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
85 | 3IA4 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
86 | 4OR7 | ic50 = 23 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
87 | 5DXV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 15 families. | |||||
1 | 2FZJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
2 | 3K47 | ic50 = 14.5 uM | D09 | C16 H16 N4 O2 | C/C(=Cc1co.... |
3 | 3D80 | - | Q22 | C21 H19 N7 O | c1cc2c(cc1.... |
4 | 3D84 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
5 | 3K45 | ic50 = 3.9 uM | 51P | C16 H16 N4 O2 | C/C(=C/c1c.... |
6 | 1U70 | Ki = 230 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
7 | 4QJC | ic50 = 0.15 uM | IXE | C14 H11 F3 N6 | CN(c1cc(c(.... |
8 | 4QHV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
9 | 2C2S | ic50 = 0.15 uM | 34B | C8 H20 B10 N4 | [BH]1234[B.... |
10 | 1U71 | - | MXA | C17 H19 N5 O2 | Cc1c(cnc2c.... |
11 | 4G95 | Ki = 24.4 nM | OAG | C14 H12 Cl2 N6 | c1cc(c(cc1.... |
12 | 1OHJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 6A7C | Ki = 22.5 nM | 9QO | C21 H28 N8 O2 | CCc1c(c(nc.... |
14 | 3NZD | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
15 | 3GHV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
16 | 3NXV | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
17 | 1PD9 | - | CO4 | C19 H24 N6 O3 | Cc1c(cnc2c.... |
18 | 3NXX | Ki = 11 uM | D2D | C19 H22 N4 O2 | CC(C)C/C(=.... |
19 | 1DHF | Kd = 0.111 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
20 | 3F8Y | Ki = 8.3 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
21 | 3GYF | ic50 = 12.3 nM | 51P | C16 H16 N4 O2 | C/C(=C/c1c.... |
22 | 6VCJ | Ki = 0.11 mM | NPX | C14 H14 O3 | C[C@H](c1c.... |
23 | 4KFJ | ic50 = 60 nM | 1R0 | C25 H23 N5 O | CCc1c(c(nc.... |
24 | 3S7A | - | 684 | C25 H23 N7 O3 | c1ccc2c(c1.... |
25 | 4M6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
26 | 4KAK | ic50 = 1300 nM | 06U | C22 H23 N5 O | CCc1c(c(nc.... |
27 | 1MVT | - | DTM | C18 H22 N6 O3 | CN(Cc1cc(c.... |
28 | 1DRF | Kd = 0.111 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
29 | 1PD8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
30 | 1S3V | - | TQD | C19 H29 N5 O3 | CN(CC1CCC2.... |
31 | 3NXT | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
32 | 3NU0 | ic50 = 0.1 uM | 3TU | C24 H21 N5 O6 S | c1cc(c2c(c.... |
33 | 4KEB | ic50 = 45 nM | 1QZ | C26 H25 N5 O | CCc1c(c(nc.... |
34 | 1BOZ | ic50 = 8500 nM | PRD | C17 H20 N6 O2 | C[N@](Cc1c.... |
35 | 1DLR | Ki = 16.4 nM | MXA | C17 H19 N5 O2 | Cc1c(cnc2c.... |
36 | 3GHW | Kd = 0.02 uM | GHW | C19 H18 N4 O6 S2 | Cc1c(c2c(s.... |
37 | 1HFR | Ki = 790 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
38 | 4M6J | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
39 | 3F91 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
40 | 3NXO | Ki = 0.83 uM | D2B | C18 H20 N4 O2 | CC(C)/C(=C.... |
41 | 4DDR | Ki = 2841 nM | MMV | C18 H24 N4 O4 | CCc1c(c(nc.... |
42 | 3NXY | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
43 | 3F8Z | Ki = 66 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
44 | 3S3V | Ki = 593 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
45 | 1U72 | Kd = 0.0034 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
46 | 4M6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
47 | 1DLS | Ki = 10.9 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
48 | 1KMV | - | LII | C18 H19 N5 O2 | Cc1c(cnc2c.... |
49 | 1MVS | - | DTM | C18 H22 N6 O3 | CN(Cc1cc(c.... |
50 | 4KBN | ic50 = 330 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
51 | 3NXR | Ki = 11 uM | D2D | C19 H22 N4 O2 | CC(C)C/C(=.... |
52 | 1S3W | - | TQT | C17 H33 N5 | C1CCC2C(C1.... |
53 | 3NTZ | ic50 = 0.09 uM | 3TZ | C23 H21 N5 O6 S | c1cc(c2c(c.... |
54 | 3GHC | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
55 | 1HFP | Ki = 1036 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
56 | 6A7E | Ki = 18.1 nM | 9QR | C21 H28 N8 O2 | CCc1c(c(nc.... |
57 | 2C2T | ic50 = 15 uM | 39B | C8 H20 B9 N4 | [H]1[BH]2[.... |
58 | 3GI2 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
59 | 2DHF | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
60 | 1OHK | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
61 | 1HFQ | Ki = 2.7 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
62 | 1S3U | - | TQD | C19 H29 N5 O3 | CN(CC1CCC2.... |
63 | 3N0H | Ki = 617 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
64 | 3EIG | Ki = 21 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
65 | 1KMS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
66 | 3FS6 | Ki = 230 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
67 | 1RA9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
68 | 3QYL | Ki = 1 uM | 7ME | C9 H14 N4 | C[C@H]1CCc.... |
69 | 1RA1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
70 | 1RX6 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
71 | 6MTH | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
72 | 1JOM | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
73 | 2D0K | Kd = 9.51 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
74 | 1DRA | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
75 | 6MT8 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
76 | 1RC4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
77 | 5Z6M | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
78 | 2ANQ | ic50 = 0.075 uM | C1A | C14 H22 N8 S2 | [H]/N=C(/N.... |
79 | 4PSY | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
80 | 4KJJ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
81 | 5CCC | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
82 | 3QYO | Ki = 7 uM | Q24 | C8 H8 N4 | c1ccc2c(c1.... |
83 | 6DFR | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
84 | 4P68 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
85 | 1RX1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
86 | 1TDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
87 | 3OCH | - | 2MX | C49 H62 N18 O8 | CN(Cc1cnc2.... |
88 | 7DFR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
89 | 4PSS | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
90 | 6CXK | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
91 | 5UJX | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
92 | 6MR9 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
93 | 2DRC | Kd = 0.13 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
94 | 3R33 | Ki = 0.8 uM | 6ME | C9 H14 N4 | C[C@H]1CCc.... |
95 | 1RB3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
96 | 1DHI | Kd = 55 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
97 | 1DYI | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
98 | 1RA2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
99 | 4DFR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
100 | 4PST | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
101 | 5UIO | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
102 | 3DAU | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
103 | 4NX7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
104 | 3QL3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
105 | 4PTH | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
106 | 4GH8 | Kd = 2.6 uM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
107 | 4P3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
108 | 3QL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
109 | 4P66 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
110 | 5W3Q | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
111 | 5CC9 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
112 | 1DRB | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
113 | 1RG7 | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
114 | 1DDS | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
115 | 1DRH | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
116 | 6CYV | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
117 | 4QLF | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
118 | 1RH3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
119 | 1RA8 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
120 | 1DHJ | Kd = 281 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
121 | 4PTJ | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
122 | 1RX3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
123 | 5UIH | Kd = 0.188 mM | 8CV | C10 H15 N5 | [H]/N=C(/N.... |
124 | 5Z6F | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
125 | 1DYH | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
126 | 1RX9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
127 | 3DRC | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
128 | 1DDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
129 | 1JOL | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
130 | 6CQA | - | PQD | C17 H16 N6 | c1cc(cc(c1.... |
131 | 1RX4 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
132 | 1RA3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
133 | 5Z6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
134 | 4P3Q | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
135 | 4KJK | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
136 | 1RF7 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
137 | 1RX5 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
138 | 4QLE | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
139 | 1RX2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
140 | 1RX7 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
141 | 4NX6 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
142 | 5Z6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
143 | 1DYJ | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
144 | 4KJL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
145 | 3FQO | ic50 = 0.67 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
146 | 3SRU | Ki = 0.02 nM | Q26 | C23 H23 N5 O3 S | CCOc1ccc(c.... |
147 | 3FY9 | Ki = 3.5 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
148 | 6PRD | Ki = 1 nM | OWG | C33 H38 N6 O6 | COc1ccc(cc.... |
149 | 4LEK | Ki = 0.16 nM | 1DN | C20 H17 N7 O2 S | COc1cc2c(c.... |
150 | 6PR9 | Ki = 2.6 nM | OWV | C29 H36 N6 O3 | CCC(CC)[C@.... |
151 | 4TU5 | ic50 = 18 nM | 06W | C22 H23 N5 O | CCc1c(c(nc.... |
152 | 2W9G | Kd = 8.1 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
153 | 3SRQ | Ki = 0.48 nM | Q19 | C17 H16 N4 O | Cc1cc2c(cc.... |
154 | 4LAG | Ki = 0.011 nM | 1VN | C20 H16 Cl N7 S | Cc1cc2c(cc.... |
155 | 3M08 | Ki = 2.8 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
156 | 3FYW | Ki = 0.23 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
157 | 3FRD | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
158 | 3F0Q | Ki = 10 nM | 52V | C24 H26 N4 O | Cc1cccc(c1.... |
159 | 2W9H | Kd = 430 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
160 | 4LAE | Ki = 0.002 nM | 1VM | C20 H17 N7 S | Cc1cc2c(cc.... |
161 | 3FYV | Ki = 0.22 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
162 | 3F0U | ic50 = 0.19 uM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
163 | 6PR7 | Ki = 1.4 nM | OWP | C31 H32 N6 O3 | COc1cc(cc(.... |
164 | 3FQ0 | ic50 = 0.068 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
165 | 3FQF | ic50 = 0.75 uM | 55V | C19 H24 N4 O3 | Cc1c(c(nc(.... |
166 | 3SRS | Ki = 0.76 nM | M23 | C17 H17 Br N4 O | CCOc1ccc(c.... |
167 | 3F0B | ic50 = 0.061 uM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
168 | 3FRA | Ka = 76000000 M^-1 | I2H | C19 H22 N4 O3 | COc1cc(c2c.... |
169 | 5ISQ | Ki = 158.3 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
170 | 4FGH | Ki = 2.9 nM | 0U6 | C30 H34 N6 O3 | CCc1c(c(nc.... |
171 | 6PR6 | Ki = 1.7 nM | OWS | C31 H30 N6 O3 | Cc1ccc(cc1.... |
172 | 3FRB | Ka = 5800000 M^-1 | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
173 | 3SRR | Ki = 0.24 nM | Q20 | C18 H18 N4 O2 | CCOc1ccc(c.... |
174 | 5JG0 | ic50 = 0.01 uM | UC9 | C24 H22 N4 O4 | CCc1c(c(nc.... |
175 | 3FQV | ic50 = 0.77 uM | 11F | C22 H22 N4 O | Cc1c(c(nc(.... |
176 | 6PBO | Ki = 2 nM | O71 | C25 H24 N4 O4 | CCc1c(c(nc.... |
177 | 5ISP | Ki = 11.75 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
178 | 6PR8 | Ki = 1.4 nM | OWJ | C32 H32 N6 O3 | Cc1cc(cc(c.... |
179 | 6ND2 | - | G8J | C22 H23 N5 O | CCc1c(c(nc.... |
180 | 4LAH | Ki = 0.096 nM | 1VO | C20 H17 N7 S | Cc1cc2c(cc.... |
181 | 3SRW | Ki = 0.026 nM | Q27 | C21 H20 N4 O | CCOc1ccc2c.... |
182 | 3I8A | Ki = 0.12 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
183 | 3M09 | Ki = 0.9 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
184 | 4FGG | Ki = 4.1 nM | 0U5 | C31 H36 N6 O3 | CCCc1c(c(n.... |
185 | 6PRA | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
186 | 6P9Z | Ki = 0.71 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
187 | 3FRE | Ki = 0.0006 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
188 | 5IST | Ki = 3.89 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
189 | 3FY8 | Ki = 0.9 nM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
190 | 6PRB | Ki = 0.7 nM | OWM | C29 H32 N6 O5 | COc1cc(cc(.... |
191 | 3SR5 | Ki = 0.35 nM | Q12 | C17 H18 N4 O2 | Cc1cc2c(cc.... |
192 | 3IX9 | Ki = 3.9 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
193 | 3DFR | ic50 = 3 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
194 | 1M79 | ic50 = 320 nM | MQ1 | C15 H14 N4 O2 | COc1ccc(cc.... |
195 | 3QLR | ic50 = 45 nM | QLR | C19 H24 N4 O3 | CC[C@@H](C.... |
196 | 1AOE | Ki = 0.22 nM | GW3 | C15 H19 N5 | CCC(CC)n1c.... |
197 | 1IA3 | ic50 = 8 nM | TQ5 | C18 H20 N4 S | CC(C)(C)c1.... |
198 | 4HOF | ic50 = 20 nM | 18H | C22 H22 N4 O | Cc1c(c(nc(.... |
199 | 3QLW | ic50 = 100 nM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
200 | 1IA1 | ic50 = 0.034 uM | TQ3 | C14 H12 N4 S | c1ccc(cc1).... |
201 | 3QLS | ic50 = 33 nM | 55V | C19 H24 N4 O3 | Cc1c(c(nc(.... |
202 | 1AI9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
203 | 1IA4 | ic50 = 0.13 uM | TQ6 | C18 H19 N5 O S | c1cc2c(c(c.... |
204 | 4HOE | ic50 = 36 nM | 18G | C23 H24 N4 O2 | Cc1c(c(nc(.... |
205 | 1M7A | ic50 = 9 nM | MQU | C15 H19 N5 O2 | COCC(COC)n.... |
206 | 1M78 | ic50 = 52 nM | CLZ | C8 H8 Cl N5 O2 | c1cc2c(c(c.... |
207 | 1IA2 | ic50 = 0.023 uM | TQ4 | C15 H14 N4 S | Cc1ccc(cc1.... |
208 | 3QLZ | ic50 = 15 nM | QLZ | C18 H22 N4 O2 | CCCc1c(c(n.... |
209 | 3EEK | ic50 = 0.61 nM | 53S | C23 H24 N4 O | Cc1ccc(cc1.... |
210 | 3CSE | ic50 = 8.2 nM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
211 | 3QLX | ic50 = 27 nM | QLR | C19 H24 N4 O3 | CC[C@@H](C.... |
212 | 3EEJ | ic50 = 7.3 nM | 53R | C22 H22 N4 O | Cc1c(c(nc(.... |
213 | 3EEM | ic50 = 5.5 nM | 53V | C24 H26 N4 O | Cc1cccc(c1.... |
214 | 4HOG | ic50 = 5.5 nM | 18H | C22 H22 N4 O | Cc1c(c(nc(.... |
215 | 3IA4 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
216 | 1DR6 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
217 | 1DR1 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
218 | 1DR3 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
219 | 1DR4 | - | HBI | C9 H13 N5 O3 | C[C@@H]([C.... |
220 | 1DR7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
221 | 1DR2 | - | TAP | C21 H28 N7 O16 P3 S | c1cc(c[n+].... |
222 | 1DR5 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
223 | 8DFR | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
224 | 4ELG | Ki = 6.9 nM | 52J | C28 H32 N6 O3 | CC(C)C[C@H.... |
225 | 3DAT | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
226 | 3E0B | ic50 = 0.89 uM | N22 | C17 H20 N4 O2 | CCc1c(c(nc.... |
227 | 2QK8 | ic50 ~ 20 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
228 | 4ELE | Ki = 13.2 nM | 31I | C27 H30 N6 O3 | CC(C)[C@H].... |
229 | 4ELH | Ki = 8.2 nM | 53I | C28 H30 N6 O3 | CC(=C[C@@H.... |
230 | 3FL8 | ic50 = 54 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
231 | 4ELF | Ki = 9.4 nM | 35I | C27 H27 F3 N6 O3 | COc1cc(cc(.... |
232 | 3FL9 | ic50 = 77.2 mM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
233 | 1S3Y | ic50 = 210 nM | TQT | C17 H33 N5 | C1CCC2C(C1.... |
234 | 4IXG | ic50 = 0.076 uM | IXG | C14 H14 N6 | CN(c1ccccc.... |
235 | 2FZH | ic50 = 0.049 nM | DH1 | C17 H22 N4 O4 | COc1ccc(cc.... |
236 | 4CD2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
237 | 3NZC | - | D2O | C24 H25 N5 O2 | Cc1c(cnc2c.... |
238 | 3NZA | - | D2K | C22 H27 N5 O4 | CCOC(=O)CC.... |
239 | 4G8Z | Ki = 227 nM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
240 | 3NZ6 | ic50 = 1.3 nM | D2J | C22 H27 N5 O4 | Cc1c(cnc2c.... |
241 | 1CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
242 | 3NZB | ic50 = 35 nM | D2N | C24 H31 N5 O4 | CCOC(=O)CC.... |
243 | 3NZ9 | ic50 = 6.5 nM | D2K | C22 H27 N5 O4 | CCOC(=O)CC.... |
244 | 1DYR | ic50 = 20 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
245 | 3TD8 | ic50 = 1.2 nM | D2R | C22 H23 N5 O3 | Cc1c(cnc2c.... |
246 | 1LY3 | ic50 = 87 nM | COG | C18 H21 N5 O2 | CN(Cc1cc(c.... |
247 | 3CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
248 | 1VJ3 | ic50 = 0.17 uM | TAB | C23 H26 Cl N7 O2 | CCc1c(c(nc.... |
249 | 1E26 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
250 | 1DAJ | Ki = 6.5 nM | MOT | C20 H22 N6 O6 | C[N@](Cc1c.... |
251 | 2FZI | ic50 = 1 nM | DH3 | C19 H22 N4 O4 | COc1cc(cc(.... |
252 | 4IXE | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
253 | 1KLK | ic50 = 0.21 uM | PMD | C21 H17 N7 | c1ccc2c(c1.... |
254 | 2CD2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
255 | 4IXF | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
256 | 1LY4 | ic50 = 76 nM | COQ | C17 H20 N6 O2 | CN(Cc1cc(c.... |
257 | 6RUM | - | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
258 | 4M7V | Ki = 4.5 nM | RAR | C27 H30 N6 O3 | CCC[C@H]1c.... |
259 | 4M7U | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
260 | 2W9S | Kd = 2370 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
261 | 4OR7 | ic50 = 23 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
262 | 5DXV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ATR | 1 | 1 |
2 | A2P | 0.835616 | 0.985294 |
3 | A2R | 0.825 | 0.957747 |
4 | A22 | 0.814815 | 0.957747 |
5 | NA7 | 0.776471 | 0.931507 |
6 | 2AM | 0.739726 | 0.971014 |
7 | 25L | 0.711111 | 0.957747 |
8 | ADP | 0.708861 | 0.971429 |
9 | PAP | 0.707317 | 0.985507 |
10 | 2A5 | 0.695122 | 0.917808 |
11 | 25A | 0.681818 | 0.943662 |
12 | 7D3 | 0.6625 | 0.90411 |
13 | ODP | 0.644231 | 0.883117 |
14 | HEJ | 0.642857 | 0.971429 |
15 | ATP | 0.642857 | 0.971429 |
16 | NPW | 0.640777 | 0.860759 |
17 | NDP | 0.640777 | 0.894737 |
18 | AQP | 0.635294 | 0.971429 |
19 | 5FA | 0.635294 | 0.971429 |
20 | TXP | 0.634615 | 0.894737 |
21 | NZQ | 0.634615 | 0.883117 |
22 | A2D | 0.62963 | 0.943662 |
23 | NJP | 0.628571 | 0.918919 |
24 | AP5 | 0.626506 | 0.943662 |
25 | B4P | 0.626506 | 0.943662 |
26 | OVE | 0.625 | 0.930556 |
27 | XNP | 0.622642 | 0.871795 |
28 | AN2 | 0.619048 | 0.957747 |
29 | BA3 | 0.614458 | 0.943662 |
30 | 7D4 | 0.611765 | 0.90411 |
31 | AGS | 0.609195 | 0.918919 |
32 | PO4 PO4 A A A A PO4 | 0.606383 | 0.928571 |
33 | AT4 | 0.6 | 0.931507 |
34 | AV2 | 0.6 | 0.943662 |
35 | ACQ | 0.595506 | 0.944444 |
36 | V3L | 0.595506 | 0.943662 |
37 | A3P | 0.595238 | 0.971014 |
38 | 6YZ | 0.593407 | 0.944444 |
39 | M33 | 0.593023 | 0.930556 |
40 | NAP | 0.59292 | 0.917808 |
41 | TAP | 0.587719 | 0.881579 |
42 | HQG | 0.586957 | 0.957747 |
43 | CUU | 0.586207 | 0.971429 |
44 | ACP | 0.586207 | 0.944444 |
45 | NA0 | 0.582609 | 0.905405 |
46 | 7L1 | 0.582609 | 0.772727 |
47 | 3AM | 0.580247 | 0.928571 |
48 | AR6 | 0.579545 | 0.943662 |
49 | APR | 0.579545 | 0.943662 |
50 | ANP | 0.577778 | 0.944444 |
51 | DG1 | 0.573913 | 0.894737 |
52 | 1DG | 0.573913 | 0.894737 |
53 | A | 0.573171 | 0.942857 |
54 | AMP | 0.573171 | 0.942857 |
55 | AD9 | 0.573034 | 0.944444 |
56 | PPS | 0.571429 | 0.871795 |
57 | ADQ | 0.568421 | 0.917808 |
58 | DAT | 0.568182 | 0.930556 |
59 | T99 | 0.56044 | 0.931507 |
60 | TAT | 0.56044 | 0.931507 |
61 | ADX | 0.556818 | 0.848101 |
62 | CA0 | 0.556818 | 0.917808 |
63 | 7D5 | 0.555556 | 0.876712 |
64 | KG4 | 0.550562 | 0.917808 |
65 | 50T | 0.550562 | 0.930556 |
66 | ATF | 0.548387 | 0.931507 |
67 | AMP MG | 0.547619 | 0.901408 |
68 | CO7 | 0.544715 | 0.781609 |
69 | APC | 0.544444 | 0.931507 |
70 | PRX | 0.544444 | 0.866667 |
71 | 3AT | 0.543478 | 0.971429 |
72 | 9X8 | 0.540816 | 0.893333 |
73 | OAD | 0.540816 | 0.917808 |
74 | ENP | 0.540816 | 0.891892 |
75 | 45A | 0.534884 | 0.890411 |
76 | ABM | 0.534884 | 0.890411 |
77 | BIS | 0.53 | 0.906667 |
78 | SRA | 0.529412 | 0.891892 |
79 | KMQ | 0.529412 | 0.905405 |
80 | ADP BEF | 0.52809 | 0.915493 |
81 | ADP MG | 0.52809 | 0.915493 |
82 | DTP | 0.526882 | 0.930556 |
83 | A12 | 0.522727 | 0.931507 |
84 | AP2 | 0.522727 | 0.931507 |
85 | 5AL | 0.521277 | 0.90411 |
86 | 8LE | 0.521277 | 0.868421 |
87 | A1R | 0.520408 | 0.881579 |
88 | A3R | 0.520408 | 0.881579 |
89 | JNT | 0.515152 | 0.917808 |
90 | 00A | 0.515152 | 0.857143 |
91 | 3OD | 0.514852 | 0.917808 |
92 | 8LH | 0.510417 | 0.88 |
93 | SRP | 0.510417 | 0.88 |
94 | OZV | 0.510204 | 0.943662 |
95 | 5SV | 0.510204 | 0.822785 |
96 | 0WD | 0.508772 | 0.894737 |
97 | NMN AMP PO4 | 0.508772 | 0.844156 |
98 | AU1 | 0.505495 | 0.944444 |
99 | ATP MG | 0.505376 | 0.915493 |
100 | APC MG | 0.505376 | 0.890411 |
101 | ADP PO3 | 0.505376 | 0.915493 |
102 | ADN | 0.5 | 0.816901 |
103 | 8LQ | 0.5 | 0.88 |
104 | QA7 | 0.5 | 0.868421 |
105 | RAB | 0.5 | 0.816901 |
106 | BEF ADP | 0.5 | 0.890411 |
107 | XYA | 0.5 | 0.816901 |
108 | AR6 AR6 | 0.495327 | 0.890411 |
109 | ADP BMA | 0.49505 | 0.891892 |
110 | OOB | 0.494949 | 0.90411 |
111 | 8QN | 0.494949 | 0.90411 |
112 | DDS | 0.494737 | 0.902778 |
113 | PAJ | 0.49 | 0.858974 |
114 | AMO | 0.49 | 0.905405 |
115 | 4AD | 0.49 | 0.893333 |
116 | RBY | 0.489362 | 0.905405 |
117 | ADV | 0.489362 | 0.905405 |
118 | OMR | 0.486486 | 0.82716 |
119 | 12D | 0.486239 | 0.804878 |
120 | PTJ | 0.485437 | 0.87013 |
121 | FYA | 0.485437 | 0.878378 |
122 | 1ZZ | 0.485437 | 0.814815 |
123 | AHX | 0.485149 | 0.87013 |
124 | DLL | 0.485149 | 0.90411 |
125 | MAP | 0.484848 | 0.918919 |
126 | VO4 ADP | 0.484536 | 0.917808 |
127 | ALF ADP | 0.484536 | 0.844156 |
128 | ANP MG | 0.484536 | 0.90411 |
129 | N01 | 0.483051 | 0.878378 |
130 | LMS | 0.482759 | 0.802469 |
131 | UPA | 0.482143 | 0.881579 |
132 | AFH | 0.481481 | 0.858974 |
133 | G5P | 0.481481 | 0.894737 |
134 | 3UK | 0.480392 | 0.891892 |
135 | GAP | 0.479167 | 0.866667 |
136 | SON | 0.478261 | 0.905405 |
137 | NAI | 0.477477 | 0.881579 |
138 | 128 | 0.477477 | 0.795181 |
139 | UP5 | 0.477477 | 0.893333 |
140 | NAX | 0.477477 | 0.848101 |
141 | 9SN | 0.47619 | 0.846154 |
142 | B5V | 0.475728 | 0.88 |
143 | LAD | 0.475728 | 0.835443 |
144 | PR8 | 0.475728 | 0.825 |
145 | WAQ | 0.475728 | 0.857143 |
146 | 6AD | 0.474227 | 0.883117 |
147 | V2G | 0.474227 | 0.87013 |
148 | 9BG | 0.474138 | 0.894737 |
149 | ITT | 0.473118 | 0.915493 |
150 | G3A | 0.472222 | 0.894737 |
151 | NB8 | 0.471154 | 0.87013 |
152 | TXA | 0.471154 | 0.905405 |
153 | ME8 | 0.471154 | 0.814815 |
154 | AP0 | 0.469027 | 0.87013 |
155 | 48N | 0.468468 | 0.87013 |
156 | 7D7 | 0.468354 | 0.739726 |
157 | LQJ | 0.46729 | 0.916667 |
158 | NDO | 0.467213 | 0.891892 |
159 | ETB | 0.466667 | 0.809524 |
160 | DCA | 0.466667 | 0.8 |
161 | APU | 0.464912 | 0.893333 |
162 | 6V0 | 0.464286 | 0.87013 |
163 | TXD | 0.464286 | 0.881579 |
164 | DQV | 0.463636 | 0.930556 |
165 | GTA | 0.463636 | 0.860759 |
166 | 101 | 0.460674 | 0.876712 |
167 | TXE | 0.460177 | 0.881579 |
168 | 0T1 | 0.459016 | 0.8 |
169 | COA | 0.459016 | 0.8 |
170 | B5Y | 0.457944 | 0.868421 |
171 | ATP A | 0.457944 | 0.902778 |
172 | B5M | 0.457944 | 0.868421 |
173 | ATP A A A | 0.457944 | 0.902778 |
174 | FA5 | 0.457944 | 0.88 |
175 | 139 | 0.456897 | 0.848101 |
176 | 4TC | 0.45614 | 0.87013 |
177 | D5M | 0.455556 | 0.902778 |
178 | DA | 0.455556 | 0.902778 |
179 | GGZ | 0.455446 | 0.846154 |
180 | DAL AMP | 0.455446 | 0.878378 |
181 | XAH | 0.453704 | 0.814815 |
182 | HFD | 0.453608 | 0.918919 |
183 | JSQ | 0.453608 | 0.918919 |
184 | A4P | 0.452174 | 0.819277 |
185 | 5AS | 0.451613 | 0.755814 |
186 | DND | 0.451327 | 0.905405 |
187 | 5N5 | 0.451219 | 0.791667 |
188 | 9ZA | 0.45098 | 0.881579 |
189 | 9ZD | 0.45098 | 0.881579 |
190 | PUA | 0.45082 | 0.883117 |
191 | 4UV | 0.449541 | 0.868421 |
192 | F2R | 0.449153 | 0.839506 |
193 | 30N | 0.448 | 0.731183 |
194 | CAO | 0.448 | 0.772727 |
195 | COS | 0.448 | 0.781609 |
196 | AMX | 0.448 | 0.809524 |
197 | J4G | 0.447619 | 0.893333 |
198 | 7DD | 0.446809 | 0.957143 |
199 | LAQ | 0.446429 | 0.814815 |
200 | NDP DTT | 0.446154 | 0.795181 |
201 | 5CD | 0.445783 | 0.777778 |
202 | A4D | 0.445783 | 0.791667 |
203 | NO7 | 0.445545 | 0.905405 |
204 | COD | 0.445378 | 0.788235 |
205 | T5A | 0.444444 | 0.817073 |
206 | ADJ | 0.444444 | 0.82716 |
207 | CMX | 0.444444 | 0.8 |
208 | SCO | 0.444444 | 0.8 |
209 | L3W | 0.443478 | 0.905405 |
210 | NVA 2AD | 0.443299 | 0.734177 |
211 | CA6 | 0.44186 | 0.708333 |
212 | GA7 | 0.441441 | 0.88 |
213 | 4UU | 0.441441 | 0.868421 |
214 | FCX | 0.440945 | 0.772727 |
215 | ACO | 0.440945 | 0.772727 |
216 | FAM | 0.440945 | 0.781609 |
217 | HDV | 0.44 | 0.917808 |
218 | A3G | 0.43956 | 0.773333 |
219 | AOC | 0.43956 | 0.794521 |
220 | APX | 0.439252 | 0.881579 |
221 | MYR AMP | 0.439252 | 0.792683 |
222 | 4UW | 0.438596 | 0.835443 |
223 | NMX | 0.438462 | 0.73913 |
224 | 80F | 0.438017 | 0.817073 |
225 | HAX | 0.4375 | 0.781609 |
226 | 2VA | 0.4375 | 0.773333 |
227 | TYM | 0.434783 | 0.88 |
228 | FYN | 0.434109 | 0.8 |
229 | 3KK | 0.434109 | 0.781609 |
230 | NAD | 0.433333 | 0.90411 |
231 | KGJ | 0.431818 | 0.731183 |
232 | IVC | 0.431818 | 0.790698 |
233 | OXK | 0.430769 | 0.781609 |
234 | KGP | 0.430769 | 0.708333 |
235 | MCD | 0.430769 | 0.781609 |
236 | YZS | 0.430769 | 0.708333 |
237 | SOP | 0.430769 | 0.781609 |
238 | COK | 0.430769 | 0.781609 |
239 | EP4 | 0.430233 | 0.727273 |
240 | DZ4 | 0.43 | 0.905405 |
241 | JB6 | 0.429907 | 0.857143 |
242 | YLP | 0.429825 | 0.795181 |
243 | 38V | 0.428571 | 0.860759 |
244 | 6RE | 0.428571 | 0.734177 |
245 | CNA | 0.428571 | 0.905405 |
246 | NWW | 0.428571 | 0.757143 |
247 | CMC | 0.427481 | 0.781609 |
248 | CO6 | 0.427481 | 0.781609 |
249 | 1VU | 0.427481 | 0.772727 |
250 | A3D | 0.42623 | 0.891892 |
251 | TM1 | 0.425926 | 0.792683 |
252 | MC4 | 0.425373 | 0.73913 |
253 | DTA | 0.425287 | 0.76 |
254 | M2T | 0.425287 | 0.708861 |
255 | J7V | 0.425197 | 0.809524 |
256 | G5A | 0.424242 | 0.755814 |
257 | SCD | 0.424242 | 0.8 |
258 | CAJ | 0.424242 | 0.781609 |
259 | 2MC | 0.424242 | 0.747253 |
260 | SO8 | 0.424242 | 0.763158 |
261 | VRT | 0.424242 | 0.74359 |
262 | H1Q | 0.42268 | 0.876712 |
263 | 5X8 | 0.42268 | 0.736842 |
264 | ALF ADP 3PG | 0.422414 | 0.8125 |
265 | KGA | 0.422222 | 0.723404 |
266 | CA8 | 0.422222 | 0.708333 |
267 | KFV | 0.422222 | 0.715789 |
268 | 3HC | 0.421053 | 0.790698 |
269 | BCO | 0.421053 | 0.781609 |
270 | A1S | 0.421053 | 0.781609 |
271 | MLC | 0.421053 | 0.781609 |
272 | 1HE | 0.421053 | 0.764045 |
273 | MTA | 0.420455 | 0.746667 |
274 | KL2 | 0.420455 | 0.861111 |
275 | 5AD | 0.419753 | 0.742857 |
276 | AS | 0.419355 | 0.855263 |
277 | YLB | 0.418803 | 0.795181 |
278 | YLC | 0.418803 | 0.814815 |
279 | MCA | 0.41791 | 0.772727 |
280 | CAA | 0.41791 | 0.790698 |
281 | SO5 | 0.41791 | 0.701031 |
282 | COO | 0.41791 | 0.781609 |
283 | YE1 | 0.41791 | 0.790698 |
284 | LCV | 0.41791 | 0.701031 |
285 | ACK | 0.417582 | 0.885714 |
286 | ZAS | 0.417582 | 0.74026 |
287 | QQY | 0.417582 | 0.837838 |
288 | 103 | 0.417582 | 0.835616 |
289 | Y3J | 0.416667 | 0.722222 |
290 | A3S | 0.416667 | 0.783784 |
291 | 7MD | 0.415929 | 0.8375 |
292 | ARG AMP | 0.415929 | 0.804878 |
293 | 2CP | 0.414815 | 0.772727 |
294 | YXR | 0.414815 | 0.708333 |
295 | YXS | 0.414815 | 0.708333 |
296 | SCA | 0.414815 | 0.781609 |
297 | ZDA | 0.414141 | 0.863014 |
298 | TSB | 0.413462 | 0.795181 |
299 | NAE | 0.412698 | 0.868421 |
300 | 1GZ | 0.411765 | 0.772727 |
301 | IOT | 0.411765 | 0.807229 |
302 | BYC | 0.411765 | 0.781609 |
303 | COW | 0.411765 | 0.772727 |
304 | 3CP | 0.411765 | 0.781609 |
305 | A5A | 0.411765 | 0.783133 |
306 | IRC | 0.411765 | 0.790698 |
307 | HGG | 0.411765 | 0.781609 |
308 | 2KQ | 0.411765 | 0.764045 |
309 | 3AD | 0.411765 | 0.802817 |
310 | COF | 0.411765 | 0.764045 |
311 | 3DH | 0.411111 | 0.746667 |
312 | EAD | 0.410853 | 0.848101 |
313 | AMP DBH | 0.410714 | 0.866667 |
314 | 1CZ | 0.410072 | 0.772727 |
315 | CO8 | 0.410072 | 0.764045 |
316 | S0N | 0.410072 | 0.781609 |
317 | BTX | 0.409836 | 0.817073 |
318 | NAQ | 0.409449 | 0.846154 |
319 | 4CA | 0.408759 | 0.772727 |
320 | BCA | 0.408759 | 0.772727 |
321 | FAQ | 0.408759 | 0.781609 |
322 | AHZ | 0.408696 | 0.792683 |
323 | NEC | 0.408602 | 0.743243 |
324 | NHM | 0.408451 | 0.764045 |
325 | NHW | 0.408451 | 0.764045 |
326 | UOQ | 0.408451 | 0.764045 |
327 | YLA | 0.408333 | 0.795181 |
328 | A3T | 0.408163 | 0.794521 |
329 | SSA | 0.407767 | 0.776471 |
330 | ST9 | 0.407143 | 0.764045 |
331 | 62F | 0.407143 | 0.8375 |
332 | 5F9 | 0.407143 | 0.764045 |
333 | UCC | 0.407143 | 0.764045 |
334 | DCC | 0.407143 | 0.764045 |
335 | MFK | 0.407143 | 0.764045 |
336 | MYA | 0.407143 | 0.764045 |
337 | QQX | 0.406593 | 0.826667 |
338 | ZID | 0.40625 | 0.891892 |
339 | GRA | 0.405797 | 0.781609 |
340 | HXC | 0.405797 | 0.764045 |
341 | LPA AMP | 0.405172 | 0.792683 |
342 | AYB | 0.404959 | 0.785714 |
343 | J7C | 0.404255 | 0.74359 |
344 | 0ET | 0.404255 | 0.764045 |
345 | 7DT | 0.40404 | 0.957143 |
346 | VMS | 0.403846 | 0.764706 |
347 | 52H | 0.403846 | 0.755814 |
348 | 54H | 0.403846 | 0.764706 |
349 | ANZ | 0.403509 | 0.820513 |
350 | PAX | 0.403101 | 0.82716 |
351 | TGC | 0.402878 | 0.772727 |
352 | B1U | 0.401786 | 0.714286 |
353 | CCQ | 0.4 | 0.747253 |
354 | TAD | 0.4 | 0.858974 |
355 | G3D | 0.4 | 0.905405 |
356 | 2NE | 0.4 | 0.764045 |
357 | 5CA | 0.4 | 0.776471 |
358 | S4M | 0.4 | 0.643678 |
359 | 8X1 | 0.4 | 0.730337 |
360 | 53H | 0.4 | 0.755814 |
361 | CIC | 0.4 | 0.781609 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | FOL | 1 | 1 |
2 | 28Z | 0.617647 | 0.967742 |
3 | 29D | 0.617647 | 0.967742 |
4 | 29C | 0.617647 | 0.967742 |
5 | DZF | 0.58 | 0.983333 |
6 | 04J | 0.545455 | 0.885246 |
7 | FGD | 0.524752 | 0.95 |
8 | DHF | 0.514563 | 0.863636 |
9 | 9L9 | 0.45 | 0.791045 |
10 | FON | 0.447368 | 0.802817 |
11 | 3TZ | 0.447368 | 0.863636 |
12 | THF | 0.446429 | 0.780822 |
13 | 83A | 0.445455 | 0.921875 |
14 | TLL | 0.436975 | 0.75 |
15 | LYA | 0.429907 | 0.875 |
16 | FFO | 0.429825 | 0.802817 |
17 | THG | 0.428571 | 0.863636 |
18 | 1YJ | 0.428571 | 0.863636 |
19 | C2F | 0.421053 | 0.77027 |
20 | MTX | 0.410714 | 0.779412 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GDP | 0.8755 |
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2drc.bio1) has 126 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |