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- Structure Biounit | Ligand Information
- 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 1331 families. | |||||
1 | 6T07 | ic50 > 1000 uM | M45 | C6 H11 N5 | c1nc([nH]n.... |
2 | 6SZ1 | ic50 > 1000 uM | M0W | C9 H9 N3 | CNc1c2cccc.... |
3 | 6T0O | - | M6N | C8 H7 N3 O | CC1=Nc2cnc.... |
4 | 6SZY | ic50 > 1000 uM | M5N | C11 H16 N2 O | CC(C)C1=NC.... |
5 | 6SYZ | ic50 > 1000 uM | M1E | C7 H7 N3 S | CNc1c2c(cc.... |
6 | 6RT5 | - | G 6MZ C | n/a | n/a |
7 | 6T01 | ic50 = 2057 uM | M4B | C11 H9 N3 O3 | CC1=C(C(=N.... |
8 | 6SZ2 | - | M0Q | C9 H9 N3 | CNc1ccnc2c.... |
9 | 6SZN | ic50 > 1000 uM | YZM | C8 H8 N2 O2 | c1ccc(cc1).... |
10 | 6T04 | ic50 > 1000 uM | M3H | C9 H10 N2 | c1ccc(cc1).... |
11 | 6SZT | ic50 = 1926 uM | M4Q | C11 H13 N3 O2 S | CN(Cc1ccsc.... |
12 | 6T05 | ic50 > 1000 uM | M6H | C10 H14 N2 | c1ccc(cc1).... |
13 | 6T0C | Kd = 22 uM | M4E | C9 H9 N3 O | CNC(=O)c1c.... |
14 | 6SZ7 | ic50 = 1615 uM | M1Q | C8 H10 N2 O2 | C1CCC2=NC(.... |
15 | 6T08 | ic50 > 1000 uM | M5B | C7 H7 N3 O2 S2 | c1cc(sc1)S.... |
16 | 6SZL | ic50 > 1000 uM | M3E | C10 H8 N2 O2 | c1ccc(cc1).... |
17 | 6T11 | ic50 = 402 uM | O2A | C10 H10 N2 O | CNC(=O)c1c.... |
18 | 6T0Z | ic50 > 1000 uM | M75 | C6 H9 N3 O2 S | c1c(nc[nH].... |
19 | 6SZX | Kd = 58 uM | M4K | C15 H17 N3 O2 | c1ccc(cc1).... |
20 | 6T02 | ic50 > 1000 uM | M5E | C11 H15 N O | c1ccc(cc1).... |
21 | 6RT4 | - | 6MZ C U | n/a | n/a |
22 | 6T03 | ic50 > 1000 uM | MZY | C3 H4 N2 S | C1=CNC(=S).... |
23 | 6RT7 | Kd = 3.7 uM | G 6MZ C U | n/a | n/a |
24 | 6T0A | ic50 = 2040 uM | M58 | C6 H8 N2 S | c1cc(cnc1).... |
25 | 6SZR | ic50 > 1000 uM | M3Z | C13 H15 N3 O2 | CN(Cc1cccc.... |
26 | 6T10 | ic50 = 348 uM | M6Z | C9 H8 I N3 O | CNC(=O)c1c.... |
27 | 6RT6 | Kd = 11.1 uM | G G 6MZ C | n/a | n/a |
28 | 6SZ3 | - | M1H | C10 H14 N2 | CNc1ccnc2c.... |
29 | 6T0X | ic50 > 1000 uM | M6W | C6 H12 N2 O | CNC(=O)[C@.... |
30 | 6T06 | ic50 = 2010 uM | M5H | C10 H12 N4 | c1ccc2c(c1.... |
31 | 6SZ8 | ic50 > 1000 uM | M1Z | C8 H11 N3 O2 | C1CCN(C1)C.... |
32 | 6T12 | ic50 = 825 uM | M78 | C12 H14 N2 O | Cc1c([nH]c.... |
33 | 6T0D | ic50 = 391 uM | M4N | C11 H11 N3 O | CNC(=O)c1c.... |
34 | 6T09 | - | M4T | C7 H8 N2 O | CC(=O)Nc1c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 6T07 | ic50 > 1000 uM | M45 | C6 H11 N5 | c1nc([nH]n.... |
2 | 6SZ1 | ic50 > 1000 uM | M0W | C9 H9 N3 | CNc1c2cccc.... |
3 | 6T0O | - | M6N | C8 H7 N3 O | CC1=Nc2cnc.... |
4 | 6SZY | ic50 > 1000 uM | M5N | C11 H16 N2 O | CC(C)C1=NC.... |
5 | 6SYZ | ic50 > 1000 uM | M1E | C7 H7 N3 S | CNc1c2c(cc.... |
6 | 6RT5 | - | G 6MZ C | n/a | n/a |
7 | 6T01 | ic50 = 2057 uM | M4B | C11 H9 N3 O3 | CC1=C(C(=N.... |
8 | 6SZ2 | - | M0Q | C9 H9 N3 | CNc1ccnc2c.... |
9 | 6SZN | ic50 > 1000 uM | YZM | C8 H8 N2 O2 | c1ccc(cc1).... |
10 | 6T04 | ic50 > 1000 uM | M3H | C9 H10 N2 | c1ccc(cc1).... |
11 | 6SZT | ic50 = 1926 uM | M4Q | C11 H13 N3 O2 S | CN(Cc1ccsc.... |
12 | 6T05 | ic50 > 1000 uM | M6H | C10 H14 N2 | c1ccc(cc1).... |
13 | 6T0C | Kd = 22 uM | M4E | C9 H9 N3 O | CNC(=O)c1c.... |
14 | 6SZ7 | ic50 = 1615 uM | M1Q | C8 H10 N2 O2 | C1CCC2=NC(.... |
15 | 6T08 | ic50 > 1000 uM | M5B | C7 H7 N3 O2 S2 | c1cc(sc1)S.... |
16 | 6SZL | ic50 > 1000 uM | M3E | C10 H8 N2 O2 | c1ccc(cc1).... |
17 | 6T11 | ic50 = 402 uM | O2A | C10 H10 N2 O | CNC(=O)c1c.... |
18 | 6T0Z | ic50 > 1000 uM | M75 | C6 H9 N3 O2 S | c1c(nc[nH].... |
19 | 6SZX | Kd = 58 uM | M4K | C15 H17 N3 O2 | c1ccc(cc1).... |
20 | 6T02 | ic50 > 1000 uM | M5E | C11 H15 N O | c1ccc(cc1).... |
21 | 6RT4 | - | 6MZ C U | n/a | n/a |
22 | 6T03 | ic50 > 1000 uM | MZY | C3 H4 N2 S | C1=CNC(=S).... |
23 | 6RT7 | Kd = 3.7 uM | G 6MZ C U | n/a | n/a |
24 | 6T0A | ic50 = 2040 uM | M58 | C6 H8 N2 S | c1cc(cnc1).... |
25 | 6SZR | ic50 > 1000 uM | M3Z | C13 H15 N3 O2 | CN(Cc1cccc.... |
26 | 6T10 | ic50 = 348 uM | M6Z | C9 H8 I N3 O | CNC(=O)c1c.... |
27 | 6RT6 | Kd = 11.1 uM | G G 6MZ C | n/a | n/a |
28 | 6SZ3 | - | M1H | C10 H14 N2 | CNc1ccnc2c.... |
29 | 6T0X | ic50 > 1000 uM | M6W | C6 H12 N2 O | CNC(=O)[C@.... |
30 | 6T06 | ic50 = 2010 uM | M5H | C10 H12 N4 | c1ccc2c(c1.... |
31 | 6SZ8 | ic50 > 1000 uM | M1Z | C8 H11 N3 O2 | C1CCN(C1)C.... |
32 | 6T12 | ic50 = 825 uM | M78 | C12 H14 N2 O | Cc1c([nH]c.... |
33 | 6T0D | ic50 = 391 uM | M4N | C11 H11 N3 O | CNC(=O)c1c.... |
34 | 6T09 | - | M4T | C7 H8 N2 O | CC(=O)Nc1c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | M4B | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | A1Y | 0.9489 |
2 | QZ8 | 0.9374 |
3 | 61O | 0.9314 |
4 | 977 | 0.9312 |
5 | A9O | 0.9298 |
6 | K3Y | 0.9253 |
7 | 96R | 0.9249 |
8 | BPS | 0.9238 |
9 | 1FF | 0.9231 |
10 | 25O | 0.9230 |
11 | 89J | 0.9221 |
12 | 8WZ | 0.9220 |
13 | SQP | 0.9159 |
14 | 60Q | 0.9142 |
15 | B4O | 0.9099 |
16 | 11G | 0.9094 |
17 | JUO | 0.9090 |
18 | OBP | 0.9083 |
19 | 2LX | 0.9066 |
20 | GRX | 0.9056 |
21 | 49N | 0.9048 |
22 | 6J9 | 0.9047 |
23 | BCK | 0.9037 |
24 | B2Y | 0.9031 |
25 | OX2 | 0.9029 |
26 | LT8 | 0.9027 |
27 | TQU | 0.9024 |
28 | 4MX | 0.9018 |
29 | CMU | 0.9011 |
30 | A3K | 0.9010 |
31 | A9P | 0.9006 |
32 | S0G | 0.9004 |
33 | JAK | 0.8994 |
34 | 8GK | 0.8992 |
35 | YO5 | 0.8990 |
36 | CC5 | 0.8985 |
37 | XFE | 0.8972 |
38 | 5OF | 0.8963 |
39 | 1XA | 0.8962 |
40 | C93 | 0.8959 |
41 | DC5 | 0.8955 |
42 | XZ8 | 0.8955 |
43 | A3Q | 0.8952 |
44 | NBG | 0.8938 |
45 | 6HX | 0.8933 |
46 | 3WJ | 0.8924 |
47 | PVK | 0.8919 |
48 | OUB | 0.8919 |
49 | NLA | 0.8918 |
50 | IBM | 0.8917 |
51 | PVQ | 0.8916 |
52 | NZ3 | 0.8915 |
53 | 4GP | 0.8912 |
54 | CGW | 0.8908 |
55 | SYR | 0.8907 |
56 | GL7 | 0.8906 |
57 | 1Z8 | 0.8906 |
58 | CR1 | 0.8904 |
59 | S3B | 0.8900 |
60 | 49O | 0.8890 |
61 | 9GP | 0.8878 |
62 | S7B | 0.8874 |
63 | QMS | 0.8870 |
64 | CLU | 0.8851 |
65 | AED | 0.8848 |
66 | 6XI | 0.8848 |
67 | JR2 | 0.8847 |
68 | 5NS | 0.8844 |
69 | SLY | 0.8843 |
70 | CPW | 0.8830 |
71 | 67Y | 0.8828 |
72 | T6Z | 0.8818 |
73 | PW1 | 0.8811 |
74 | 512 | 0.8802 |
75 | KFN | 0.8795 |
76 | 0Q2 | 0.8793 |
77 | N8Z | 0.8792 |
78 | ZYW | 0.8780 |
79 | CP6 | 0.8777 |
80 | 22L | 0.8772 |
81 | ELH | 0.8764 |
82 | G6P | 0.8761 |
83 | BY5 | 0.8760 |
84 | NTF | 0.8760 |
85 | SQ4 | 0.8759 |
86 | 5M8 | 0.8759 |
87 | AIN | 0.8758 |
88 | PYU | 0.8753 |
89 | HPT | 0.8752 |
90 | CP7 | 0.8751 |
91 | DKZ | 0.8746 |
92 | 2AN | 0.8742 |
93 | SV4 | 0.8741 |
94 | MEX | 0.8740 |
95 | RUG | 0.8739 |
96 | LOG | 0.8737 |
97 | 9KH | 0.8737 |
98 | CG8 | 0.8735 |
99 | S3C | 0.8722 |
100 | KF5 | 0.8720 |
101 | 57O | 0.8720 |
102 | ABJ | 0.8717 |
103 | 29Q | 0.8716 |
104 | G1P | 0.8714 |
105 | OA3 | 0.8712 |
106 | 6HP | 0.8711 |
107 | NPL | 0.8706 |
108 | 6DP | 0.8705 |
109 | SQ7 | 0.8701 |
110 | CJB | 0.8693 |
111 | DKX | 0.8693 |
112 | A7K | 0.8688 |
113 | 982 | 0.8688 |
114 | AZC | 0.8687 |
115 | AC2 | 0.8684 |
116 | 56N | 0.8680 |
117 | AKD | 0.8675 |
118 | GF4 | 0.8672 |
119 | PLP | 0.8666 |
120 | LIP | 0.8662 |
121 | KZ9 | 0.8655 |
122 | M3Q | 0.8654 |
123 | IPD | 0.8654 |
124 | AYS | 0.8651 |
125 | 1M4 | 0.8637 |
126 | 3JM | 0.8635 |
127 | DIF | 0.8631 |
128 | CTN | 0.8631 |
129 | 9F8 | 0.8627 |
130 | IPT | 0.8626 |
131 | FA6 | 0.8624 |
132 | 5WU | 0.8624 |
133 | 1CY | 0.8620 |
134 | JTH | 0.8619 |
135 | 6GP | 0.8611 |
136 | KDM | 0.8594 |
137 | TNF | 0.8592 |
138 | GFE | 0.8569 |
139 | FXH | 0.8548 |
140 | 4ME | 0.8544 |
141 | F95 | 0.8541 |
142 | 3GC | 0.8540 |
143 | EGR | 0.8536 |
144 | SNG | 0.8516 |
145 | AB3 | 0.8516 |
146 | AMR | 0.8512 |