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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 41 families. | |||||
1 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
2 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
3 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
4 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
5 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
6 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
7 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
8 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
9 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
10 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
11 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
12 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
13 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
14 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
15 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 23 families. | |||||
1 | 5EOE | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 5EOO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 6XJ8 | Kd = 220 uM | 8YF | C12 H19 N3 O5 S | [H]/N=C/NC.... |
4 | 6MEY | Ki = 479 uM | O5E | C15 H14 N6 O | c1ccc(cc1).... |
5 | 6D15 | Ki = 32.9 uM | TWB | C12 H13 O5 P | Cc1cc2c(cc.... |
6 | 6D18 | Ki = 1.4 uM | GTV | C12 H13 O5 P | Cc1cc(c2c(.... |
7 | 6D17 | Ki = 15.3 uM | VKE | C11 H9 O7 P | c1c2c(cc3c.... |
8 | 6XD7 | - | ZZ7 | C16 H21 N3 O5 S | CC1([C@@H].... |
9 | 6V1J | - | QNA | C10 H9 B F O5 | [B-]1([C@@.... |
10 | 6M7I | Ki = 386 uM | J84 | C10 H7 Cl2 N7 | c1cc(c(cc1.... |
11 | 5UJ3 | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
12 | 6D16 | Ki = 8.4 uM | FUJ | C11 H11 O6 P | COc1ccc2c(.... |
13 | 6D19 | Ki = 0.246 uM | YKG | C11 H10 Br O5 P | Cc1cc2c(c(.... |
14 | 6MLL | Ki = 239 uM | N1G | C17 H13 N7 O | c1ccc(cc1).... |
15 | 5UJ4 | - | SFR | C12 H17 N O6 S | C[C@H]([C@.... |
16 | 6MNP | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
17 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
18 | 6B68 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
19 | 6B6F | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
20 | 6B69 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
21 | 6B6A | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
22 | 4QB8 | - | 1TE | C16 H21 N3 O4 S2 | C[C@@H]1[C.... |
23 | 6B6C | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
24 | 6B6D | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
25 | 3NY4 | - | SMX | C18 H18 N6 O5 S2 | Cn1c(nnn1).... |
26 | 6B6E | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
27 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
28 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
29 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
30 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
31 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
32 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
33 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
34 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
35 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
36 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
37 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
38 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
39 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
40 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
41 | 5FQJ | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
42 | 6TY6 | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
43 | 5FQK | Kd = 15.8 uM | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
44 | 5NE2 | Ki = 84 pM | DGL | C5 H9 N O4 | C(CC(=O)O).... |
45 | 6QW7 | - | DSN | C3 H7 N O3 | C([C@H](C(.... |
46 | 2ZD8 | - | MER | C17 H27 N3 O5 S | C[C@@H]1[C.... |
47 | 1VM1 | - | TAZ | C10 H12 N4 O5 S | C[C@@]1([C.... |
48 | 3MKE | - | CZ6 | C16 H25 B N4 O6 S | B1(O[C@H](.... |
49 | 4FH2 | - | 0RN | C8 H11 N O5 S | CC1([C@@H].... |
50 | 3SOI | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
51 | 2Y91 | - | 98J | C5 H8 O4 | C(CO)C(=O).... |
52 | 1PZP | Ki = 480 uM | FTA | C16 H13 N7 | c1ccc(cc1).... |
53 | 1PZO | Ki = 460 uM | CBT | C15 H13 Cl2 N5 | c1cc(ccc1C.... |
54 | 1NY0 | - | NBF | C14 H16 B N O4 | B(CNC(=O)c.... |
55 | 1NXY | - | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
56 | 3P98 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
57 | 1W7F | - | ICT | C6 H8 O7 | C([C@@H]([.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 3G3 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GJB | 0.9408 |
2 | H0V | 0.9394 |
3 | 68C | 0.9384 |
4 | 5EZ | 0.9187 |
5 | 2L1 | 0.9166 |
6 | SZA | 0.9156 |
7 | 6IP | 0.9147 |
8 | AP6 | 0.9121 |
9 | UAY | 0.9111 |
10 | 109 | 0.9109 |
11 | TYP | 0.9080 |
12 | UN9 | 0.9070 |
13 | 3IB | 0.9053 |
14 | L12 | 0.9048 |
15 | C0V | 0.9047 |
16 | CG | 0.9041 |
17 | 5VU | 0.9030 |
18 | B5A | 0.9026 |
19 | KU1 | 0.9025 |
20 | 5ER | 0.9025 |
21 | 6DQ | 0.9022 |
22 | HMZ | 0.9022 |
23 | 1A6 | 0.9021 |
24 | 4JV | 0.9012 |
25 | 2L2 | 0.9011 |
26 | 9JH | 0.9011 |
27 | Z25 | 0.9007 |
28 | GU7 | 0.9004 |
29 | WDW | 0.8997 |
30 | 5M2 | 0.8996 |
31 | 1CE | 0.8989 |
32 | BXS | 0.8983 |
33 | WG8 | 0.8980 |
34 | 4KN | 0.8977 |
35 | 35K | 0.8971 |
36 | CHQ | 0.8969 |
37 | QDR | 0.8953 |
38 | F91 | 0.8949 |
39 | HRC | 0.8949 |
40 | EXG | 0.8945 |
41 | T07 | 0.8942 |
42 | MQS | 0.8941 |
43 | ALJ | 0.8940 |
44 | TEF | 0.8937 |
45 | TQ3 | 0.8929 |
46 | JNS | 0.8928 |
47 | A06 | 0.8928 |
48 | M1D | 0.8927 |
49 | 3D3 | 0.8925 |
50 | EYJ | 0.8913 |
51 | PYU | 0.8912 |
52 | B2E | 0.8911 |
53 | DIH | 0.8903 |
54 | LJ2 | 0.8902 |
55 | 0QA | 0.8901 |
56 | Q9P | 0.8891 |
57 | EYY | 0.8891 |
58 | BZM | 0.8889 |
59 | 3JC | 0.8889 |
60 | NAL | 0.8879 |
61 | Q5M | 0.8874 |
62 | M9K | 0.8874 |
63 | ITW | 0.8867 |
64 | KWQ | 0.8864 |
65 | H4T | 0.8861 |
66 | 9VZ | 0.8858 |
67 | 0HY | 0.8853 |
68 | HCC | 0.8851 |
69 | C4E | 0.8846 |
70 | 1Q4 | 0.8842 |
71 | K97 | 0.8842 |
72 | H4B | 0.8840 |
73 | 4AF | 0.8839 |
74 | EBB | 0.8838 |
75 | M25 | 0.8837 |
76 | GJG | 0.8836 |
77 | RDV | 0.8836 |
78 | RCM | 0.8825 |
79 | 3JL | 0.8823 |
80 | FQY | 0.8818 |
81 | SE5 | 0.8817 |
82 | QS4 | 0.8815 |
83 | 22T | 0.8810 |
84 | 4BX | 0.8806 |
85 | QNM | 0.8805 |
86 | FPL | 0.8797 |
87 | 5V3 | 0.8796 |
88 | 5RU | 0.8794 |
89 | 4WF | 0.8784 |
90 | HPX | 0.8777 |
91 | 5R9 | 0.8773 |
92 | AGV | 0.8772 |
93 | HPK | 0.8771 |
94 | DTE | 0.8767 |
95 | ESJ | 0.8763 |
96 | 3VR | 0.8763 |
97 | JMQ | 0.8761 |
98 | YIH | 0.8757 |
99 | 5O5 | 0.8757 |
100 | PMM | 0.8756 |
101 | YKN | 0.8754 |
102 | 7N8 | 0.8753 |
103 | R4E | 0.8752 |
104 | STS | 0.8751 |
105 | G50 | 0.8747 |
106 | 4Z9 | 0.8747 |
107 | 4EU | 0.8739 |
108 | YTZ | 0.8739 |
109 | JYK | 0.8734 |
110 | 2JX | 0.8734 |
111 | 5RX | 0.8732 |
112 | 2P3 | 0.8731 |
113 | LJ1 | 0.8729 |
114 | NXB | 0.8728 |
115 | 6C5 | 0.8728 |
116 | E9P | 0.8722 |
117 | V50 | 0.8717 |
118 | ZEA | 0.8717 |
119 | DTR | 0.8711 |
120 | MJ5 | 0.8709 |
121 | 0J2 | 0.8706 |
122 | JYW | 0.8706 |
123 | ISC | 0.8704 |
124 | 3NM | 0.8695 |
125 | JF5 | 0.8683 |
126 | 5RW | 0.8681 |
127 | 4P9 | 0.8680 |
128 | 3JN | 0.8680 |
129 | W1G | 0.8674 |
130 | SYE | 0.8666 |
131 | TR7 | 0.8664 |
132 | QTD | 0.8660 |
133 | RVE | 0.8659 |
134 | CWP | 0.8658 |
135 | 16G | 0.8643 |
136 | CH8 | 0.8637 |
137 | BHS | 0.8635 |
138 | DDC | 0.8635 |
139 | 96Z | 0.8629 |
140 | TQ4 | 0.8628 |
141 | KYN | 0.8626 |
142 | IW3 | 0.8623 |
143 | 4FP | 0.8619 |
144 | GJW | 0.8614 |
145 | J1K | 0.8612 |
146 | 0XR | 0.8611 |
147 | EUH | 0.8609 |
148 | X0T | 0.8605 |
149 | 5TO | 0.8602 |
150 | PLR | 0.8597 |
151 | 3W1 | 0.8588 |
152 | UN4 | 0.8588 |
153 | BP5 | 0.8587 |
154 | FER | 0.8585 |
155 | D5F | 0.8575 |
156 | HPZ | 0.8573 |
157 | 62P | 0.8572 |
158 | PLP | 0.8567 |
159 | J4K | 0.8564 |
160 | OIA | 0.8557 |
161 | I22 | 0.8556 |
162 | 9E3 | 0.8548 |
163 | 5C1 | 0.8541 |
164 | 08D | 0.8532 |
165 | 2L3 | 0.8524 |
166 | GHQ | 0.8516 |
This union binding pocket(no: 1) in the query (biounit: 6bu3.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6bu3.bio2) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 6bu3.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |