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- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 7 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
15 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
16 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 4D8Z | Kd = 0.51 uM | 0J2 | C10 H11 N5 O4 | C[C@H](CC(.... |
15 | 4DB7 | Kd = 0.273 uM | Z25 | C9 H9 N5 O4 | C(CC(=O)O).... |
16 | 4D8A | - | 0HY | C11 H13 N5 O4 | C[C@H](CC(.... |
17 | 4DAF | Kd = 0.076 uM | 0J4 | C9 H9 N5 O4 | C[C@H](C1=.... |
18 | 3H22 | ic50 = 8 uM | B53 | C4 H5 N5 O2 | C1(=C(N=C(.... |
19 | 4NIL | - | 2O8 | C8 H6 F3 N O S | c1cc(ccc1C.... |
20 | 1TX2 | - | 680 | C5 H7 N5 O3 | CNC1=C(C(=.... |
21 | 1TWW | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
22 | 3TYE | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
23 | 3H2M | ic50 = 215 uM | B61 | C11 H17 N5 O2 | CC(C)(CC1=.... |
24 | 3H24 | - | B55 | C5 H5 N5 O S | c12c([nH]c.... |
25 | 3TYC | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
26 | 3H2F | ic50 = 86.7 uM | B60 | C7 H9 N5 O | CN1CC=NC2=.... |
27 | 1TX0 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
28 | 3H21 | ic50 = 19.8 uM | B52 | C10 H11 N5 O4 | C[C@H](C1=.... |
29 | 4D9P | ic50 = 145 uM | Z17 | C11 H13 N5 O4 | C[C@H](CC(.... |
30 | 3H26 | ic50 = 32.4 uM | B56 | C8 H9 N5 O3 | CN1CC(=NC2.... |
31 | 3TYD | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
32 | 4DAI | Kd = 110 nM | 0J5 | C8 H7 N5 O4 | C(C1=NNC2=.... |
33 | 4NHV | - | 2O6 | C8 H5 F3 N2 O | c1cc2c(cc1.... |
34 | 3H2N | ic50 = 212.6 uM | B62 | C7 H11 N5 O | C[C@@H]1CN.... |
35 | 4NL1 | - | Z13 | C16 H11 F6 N | c1cc(ccc1C.... |
36 | 3H23 | ic50 = 19.3 uM | B54 | C14 H15 N5 O5 | c1cc(ccc1C.... |
37 | 3H2A | ic50 = 108.9 uM | B57 | C4 H5 N5 O3 | C1(=C(N=C(.... |
38 | 4NIR | - | 6DH | C11 H11 F3 N2 O | c1cc2c(cc1.... |
39 | 1EYE | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
40 | 1AD4 | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
41 | 6CLV | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
42 | 2VEG | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
43 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
44 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
45 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
46 | 2Y5S | - | 78H | C14 H14 N6 O3 | c1cc(ccc1C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 7PS | 1 | 1 |
2 | 7PJ | 0.701754 | 0.875 |
3 | YH1 | 0.597015 | 0.873016 |
4 | YH5 | 0.585714 | 0.850746 |
5 | 5RZ | 0.571429 | 0.820895 |
6 | YH3 | 0.561644 | 0.888889 |
7 | X6L | 0.526316 | 0.859375 |
8 | 5RX | 0.5 | 0.787879 |
9 | YH2 | 0.479452 | 0.825397 |
10 | 5RU | 0.479452 | 0.776119 |
11 | 7PV | 0.472973 | 0.675 |
12 | B55 | 0.45 | 0.816667 |
13 | 5RY | 0.448718 | 0.764706 |
14 | 7PM | 0.434211 | 0.772727 |
15 | 8IG | 0.42623 | 0.676923 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 8Y7 | 0.9529 |
2 | MPU | 0.9391 |
3 | ZW2 | 0.9347 |
4 | Z25 | 0.9330 |
5 | 0HY | 0.9252 |
6 | NEU | 0.9241 |
7 | HBI | 0.9240 |
8 | N18 | 0.9233 |
9 | 88X | 0.9224 |
10 | 3D3 | 0.9196 |
11 | PMM | 0.9185 |
12 | WA2 | 0.9177 |
13 | H4B | 0.9165 |
14 | 7AP | 0.9164 |
15 | P1J | 0.9155 |
16 | FSU | 0.9139 |
17 | ZEA | 0.9134 |
18 | BIO | 0.9127 |
19 | GO8 | 0.9112 |
20 | NEO | 0.9097 |
21 | 4AB | 0.9085 |
22 | F91 | 0.9085 |
23 | H2B | 0.9049 |
24 | 4BX | 0.9047 |
25 | IXG | 0.9043 |
26 | DE7 | 0.9038 |
27 | MPP | 0.9023 |
28 | ALJ | 0.9021 |
29 | PE2 | 0.9018 |
30 | CG | 0.9007 |
31 | EYJ | 0.9002 |
32 | RE4 | 0.9001 |
33 | ZIP | 0.9000 |
34 | 0J2 | 0.8983 |
35 | 4AU | 0.8981 |
36 | GJW | 0.8975 |
37 | D64 | 0.8975 |
38 | ZSP | 0.8970 |
39 | IJ4 | 0.8968 |
40 | 5VU | 0.8968 |
41 | B5A | 0.8965 |
42 | JXQ | 0.8955 |
43 | 1UA | 0.8954 |
44 | 0J5 | 0.8952 |
45 | RSV | 0.8952 |
46 | BGK | 0.8949 |
47 | K74 | 0.8947 |
48 | KWV | 0.8942 |
49 | CTE | 0.8939 |
50 | 4NR | 0.8938 |
51 | 2KU | 0.8934 |
52 | Q0K | 0.8931 |
53 | AC2 | 0.8926 |
54 | UN9 | 0.8922 |
55 | EXP | 0.8921 |
56 | BXS | 0.8920 |
57 | YZ9 | 0.8920 |
58 | NPX | 0.8918 |
59 | 4JV | 0.8917 |
60 | IEE | 0.8916 |
61 | EYY | 0.8916 |
62 | 0XR | 0.8914 |
63 | BC3 | 0.8909 |
64 | WG8 | 0.8903 |
65 | IQW | 0.8900 |
66 | D1G | 0.8885 |
67 | 00G | 0.8884 |
68 | DTE | 0.8883 |
69 | 5HG | 0.8883 |
70 | 6N4 | 0.8880 |
71 | TYP | 0.8880 |
72 | EMU | 0.8877 |
73 | BDI | 0.8875 |
74 | AX4 | 0.8873 |
75 | JYE | 0.8873 |
76 | HA6 | 0.8872 |
77 | 1Q4 | 0.8869 |
78 | AX5 | 0.8869 |
79 | GZV | 0.8868 |
80 | 5ER | 0.8867 |
81 | B61 | 0.8866 |
82 | H35 | 0.8865 |
83 | XY2 | 0.8864 |
84 | 1HP | 0.8863 |
85 | 5WS | 0.8862 |
86 | 3N0 | 0.8858 |
87 | 2QU | 0.8857 |
88 | EMF | 0.8840 |
89 | DX2 | 0.8836 |
90 | PV0 | 0.8835 |
91 | E9S | 0.8835 |
92 | TRP | 0.8835 |
93 | TCW | 0.8834 |
94 | ESJ | 0.8834 |
95 | M9K | 0.8832 |
96 | DX6 | 0.8831 |
97 | 5AD | 0.8830 |
98 | RPN | 0.8827 |
99 | 4P9 | 0.8826 |
100 | 22T | 0.8825 |
101 | G30 | 0.8824 |
102 | JVD | 0.8820 |
103 | JOT | 0.8818 |
104 | NPS | 0.8813 |
105 | JYW | 0.8813 |
106 | 92O | 0.8805 |
107 | 3IB | 0.8804 |
108 | C0V | 0.8803 |
109 | AUG | 0.8802 |
110 | D9Q | 0.8801 |
111 | 4KN | 0.8799 |
112 | 5XL | 0.8793 |
113 | 5M2 | 0.8792 |
114 | 0J4 | 0.8788 |
115 | A8D | 0.8787 |
116 | OA5 | 0.8784 |
117 | 1XF | 0.8782 |
118 | JGY | 0.8777 |
119 | 4CN | 0.8777 |
120 | HWH | 0.8774 |
121 | GA2 | 0.8772 |
122 | FT6 | 0.8771 |
123 | WDW | 0.8767 |
124 | SCE | 0.8766 |
125 | HPX | 0.8766 |
126 | KU1 | 0.8762 |
127 | 5RW | 0.8758 |
128 | ND5 | 0.8758 |
129 | CWP | 0.8757 |
130 | ONZ | 0.8756 |
131 | GI2 | 0.8756 |
132 | C9M | 0.8755 |
133 | D8Q | 0.8754 |
134 | AUE | 0.8752 |
135 | 0QA | 0.8751 |
136 | NAL | 0.8751 |
137 | AEY | 0.8749 |
138 | DTR | 0.8740 |
139 | GJB | 0.8737 |
140 | 3SU | 0.8729 |
141 | FNT | 0.8726 |
142 | R4E | 0.8724 |
143 | EUH | 0.8721 |
144 | 4ZW | 0.8720 |
145 | 5C1 | 0.8715 |
146 | JF5 | 0.8709 |
147 | 2QV | 0.8708 |
148 | DBS | 0.8705 |
149 | YE6 | 0.8701 |
150 | DTB | 0.8700 |
151 | 2L1 | 0.8698 |
152 | KUP | 0.8695 |
153 | 12R | 0.8695 |
154 | M0S | 0.8694 |
155 | RKY | 0.8693 |
156 | 1HR | 0.8692 |
157 | MQR | 0.8692 |
158 | S8P | 0.8691 |
159 | EEK | 0.8690 |
160 | 0LA | 0.8687 |
161 | TQ4 | 0.8684 |
162 | R7T | 0.8682 |
163 | M78 | 0.8681 |
164 | JON | 0.8679 |
165 | B2E | 0.8679 |
166 | ML1 | 0.8678 |
167 | X0T | 0.8678 |
168 | T1N | 0.8674 |
169 | BSA | 0.8669 |
170 | SYE | 0.8668 |
171 | WCU | 0.8663 |
172 | 3XH | 0.8661 |
173 | JCQ | 0.8661 |
174 | OLU | 0.8661 |
175 | DBE | 0.8660 |
176 | BZM | 0.8659 |
177 | ZEZ | 0.8652 |
178 | RNK | 0.8652 |
179 | 3IP | 0.8652 |
180 | STV | 0.8651 |
181 | 4HG | 0.8651 |
182 | LVY | 0.8650 |
183 | 1AJ | 0.8650 |
184 | 4EU | 0.8647 |
185 | M1D | 0.8646 |
186 | LVE | 0.8643 |
187 | C09 | 0.8642 |
188 | B52 | 0.8638 |
189 | K8Y | 0.8635 |
190 | 5R9 | 0.8635 |
191 | HL6 | 0.8633 |
192 | JYK | 0.8626 |
193 | QNM | 0.8622 |
194 | A9B | 0.8611 |
195 | OQR | 0.8607 |
196 | JZR | 0.8605 |
197 | PV8 | 0.8601 |
198 | 52F | 0.8598 |
199 | 8YH | 0.8595 |
200 | ITW | 0.8593 |
201 | 856 | 0.8591 |
202 | YF3 | 0.8586 |
203 | HDI | 0.8583 |
204 | MQS | 0.8582 |
205 | IKY | 0.8578 |
206 | ON1 | 0.8578 |
207 | PFT | 0.8571 |
208 | PV2 | 0.8566 |
209 | NK5 | 0.8558 |
210 | K3T | 0.8557 |
211 | ZYV | 0.8551 |
212 | 96Z | 0.8547 |
213 | JXT | 0.8540 |
214 | MBP | 0.8530 |
215 | RDV | 0.8525 |
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |