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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 24 families. | |||||
1 | 6VSF | Kd = 2.7 mM | RKY | C13 H14 O5 | c1cc2c(cc1.... |
2 | 6VS6 | - | RKV | C9 H8 N2 O3 | Cn1c(cc(n1.... |
3 | 6NNE | Kd = 2.2 uM | KUP | C13 H16 N4 O2 | COc1ccc(cc.... |
4 | 6VV7 | Kd = 34 uM | RPM | C22 H21 N3 O3 | Cc1ccc2c(c.... |
5 | 6VS9 | Kd = 3.2 mM | RK4 | C13 H17 N O2 | c1cc(cc(c1.... |
6 | 6NNH | - | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
7 | 6VVB | Kd = 0.095 mM | RQ4 | C17 H11 F3 N2 O2 S | Cc1c(cc(c(.... |
8 | 2CIG | Ki = 1 nM | 1DG | C27 H33 N8 O18 P3 | c1cnccc1C(.... |
9 | 1DG8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
10 | 6VSE | Kd = 0.5 mM | 4RG | C14 H12 O3 | c1ccc(cc1).... |
11 | 6NND | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
12 | 6NNI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 1DG5 | Ki = 88 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
14 | 6VS5 | Kd = 641 uM | 9FH | C11 H10 N2 O2 | Cc1c(cnn1c.... |
15 | 6VSG | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
16 | 6VS8 | - | RJY | C7 H9 N O2 S | CCOC(=O)c1.... |
17 | 6NNC | - | LYA | C20 H21 N5 O6 | c1cc(ccc1C.... |
18 | 6VSD | Kd = 0.75 mM | JBB | C12 H10 O2 S2 | c1cc(cc(c1.... |
19 | 6VV6 | Kd = 192 uM | RPJ | C21 H18 F N3 O3 | c1ccc2c(c1.... |
20 | 1DF7 | Ki = 11 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
21 | 5JA3 | ic50 = 173 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
22 | 1DG7 | Ki = 187 nM | WRB | C14 H20 Br N5 O2 | CC1(N=C(N=.... |
23 | 6VV9 | - | RQ1 | C22 H21 N3 O3 | c1ccc(cc1).... |
24 | 4KL9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
25 | 4KNE | Kd = 1.26 uM | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
26 | 4KM2 | Kd = 1.43 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
27 | 4KLX | - | ATR | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
28 | 4KM0 | Kd = 0.91 uM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 15 families. | |||||
1 | 6VSF | Kd = 2.7 mM | RKY | C13 H14 O5 | c1cc2c(cc1.... |
2 | 6VS6 | - | RKV | C9 H8 N2 O3 | Cn1c(cc(n1.... |
3 | 6NNE | Kd = 2.2 uM | KUP | C13 H16 N4 O2 | COc1ccc(cc.... |
4 | 6VV7 | Kd = 34 uM | RPM | C22 H21 N3 O3 | Cc1ccc2c(c.... |
5 | 6VS9 | Kd = 3.2 mM | RK4 | C13 H17 N O2 | c1cc(cc(c1.... |
6 | 6NNH | - | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
7 | 6VVB | Kd = 0.095 mM | RQ4 | C17 H11 F3 N2 O2 S | Cc1c(cc(c(.... |
8 | 2CIG | Ki = 1 nM | 1DG | C27 H33 N8 O18 P3 | c1cnccc1C(.... |
9 | 1DG8 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
10 | 6VSE | Kd = 0.5 mM | 4RG | C14 H12 O3 | c1ccc(cc1).... |
11 | 6NND | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
12 | 6NNI | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 1DG5 | Ki = 88 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
14 | 6VS5 | Kd = 641 uM | 9FH | C11 H10 N2 O2 | Cc1c(cnn1c.... |
15 | 6VSG | - | X0V | C7 H7 F3 N2 | c1cc(c(cc1.... |
16 | 6VS8 | - | RJY | C7 H9 N O2 S | CCOC(=O)c1.... |
17 | 6NNC | - | LYA | C20 H21 N5 O6 | c1cc(ccc1C.... |
18 | 6VSD | Kd = 0.75 mM | JBB | C12 H10 O2 S2 | c1cc(cc(c1.... |
19 | 6VV6 | Kd = 192 uM | RPJ | C21 H18 F N3 O3 | c1ccc2c(c1.... |
20 | 1DF7 | Ki = 11 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
21 | 5JA3 | ic50 = 173 nM | U06 | C23 H22 N4 O3 | CCc1c(c(nc.... |
22 | 1DG7 | Ki = 187 nM | WRB | C14 H20 Br N5 O2 | CC1(N=C(N=.... |
23 | 6VV9 | - | RQ1 | C22 H21 N3 O3 | c1ccc(cc1).... |
24 | 4KL9 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
25 | 4KNE | Kd = 1.26 uM | 1CY | C11 H14 Cl N5 | CC1(N=C(N=.... |
26 | 4KM2 | Kd = 1.43 uM | TOP | C14 H18 N4 O3 | COc1cc(cc(.... |
27 | 4KLX | - | ATR | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
28 | 4KM0 | Kd = 0.91 uM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NDP | 1 | 1 |
2 | 0WD | 0.827273 | 1 |
3 | NAI | 0.803738 | 0.986842 |
4 | NMN AMP PO4 | 0.794643 | 0.948052 |
5 | NPW | 0.692308 | 0.962025 |
6 | NZQ | 0.686441 | 0.987013 |
7 | 1DG | 0.68 | 1 |
8 | DG1 | 0.68 | 1 |
9 | A2R | 0.650943 | 0.909091 |
10 | A22 | 0.64486 | 0.934211 |
11 | TXP | 0.644628 | 0.924051 |
12 | ATR | 0.640777 | 0.894737 |
13 | NA7 | 0.636364 | 0.886076 |
14 | XNP | 0.620968 | 0.949367 |
15 | AP0 | 0.598361 | 0.948718 |
16 | A2P | 0.598039 | 0.881579 |
17 | NJP | 0.574803 | 0.923077 |
18 | 25L | 0.550847 | 0.934211 |
19 | ODP | 0.550388 | 0.936709 |
20 | NAX | 0.544 | 0.949367 |
21 | 25A | 0.53913 | 0.921053 |
22 | 80F | 0.537879 | 0.914634 |
23 | 2AM | 0.529412 | 0.87013 |
24 | NDP DTT | 0.528169 | 0.891566 |
25 | 6V0 | 0.519685 | 0.974026 |
26 | NAP | 0.514493 | 0.922078 |
27 | 7L1 | 0.507143 | 0.763441 |
28 | EAD | 0.507143 | 0.949367 |
29 | A2D | 0.504673 | 0.921053 |
30 | TXE | 0.503876 | 0.935897 |
31 | NA0 | 0.496454 | 0.910256 |
32 | TXD | 0.496124 | 0.911392 |
33 | AGS | 0.495575 | 0.875 |
34 | P1H | 0.493056 | 0.925926 |
35 | CO7 | 0.489796 | 0.791209 |
36 | TAP | 0.489362 | 0.864198 |
37 | HQG | 0.483051 | 0.909091 |
38 | PAP | 0.482456 | 0.907895 |
39 | BA3 | 0.481818 | 0.921053 |
40 | NAJ PZO | 0.478261 | 0.924051 |
41 | ATP | 0.477876 | 0.921053 |
42 | HEJ | 0.477876 | 0.921053 |
43 | B4P | 0.477477 | 0.921053 |
44 | AP5 | 0.477477 | 0.921053 |
45 | ADP | 0.477477 | 0.921053 |
46 | OAD | 0.47541 | 0.897436 |
47 | 5FA | 0.473684 | 0.921053 |
48 | APR | 0.473684 | 0.896104 |
49 | AR6 | 0.473684 | 0.896104 |
50 | AQP | 0.473684 | 0.921053 |
51 | AN2 | 0.473214 | 0.909091 |
52 | 3OD | 0.467742 | 0.897436 |
53 | 50T | 0.464912 | 0.884615 |
54 | NAJ PYZ | 0.464789 | 0.879518 |
55 | 9X8 | 0.463415 | 0.851852 |
56 | PO4 PO4 A A A A PO4 | 0.463415 | 0.857143 |
57 | V3L | 0.461538 | 0.896104 |
58 | 2A5 | 0.46087 | 0.85 |
59 | AT4 | 0.460177 | 0.886076 |
60 | ADQ | 0.459016 | 0.897436 |
61 | 4AD | 0.459016 | 0.875 |
62 | A1R | 0.459016 | 0.841463 |
63 | OVE | 0.458716 | 0.8375 |
64 | OMR | 0.458647 | 0.813953 |
65 | PPS | 0.457627 | 0.811765 |
66 | AD9 | 0.456897 | 0.897436 |
67 | CA0 | 0.45614 | 0.897436 |
68 | M33 | 0.45614 | 0.884615 |
69 | ADJ | 0.455882 | 0.879518 |
70 | A3P | 0.455357 | 0.894737 |
71 | KG4 | 0.452174 | 0.897436 |
72 | ACP | 0.452174 | 0.897436 |
73 | ENP | 0.451613 | 0.85 |
74 | UP5 | 0.451128 | 0.948052 |
75 | SRP | 0.45 | 0.8625 |
76 | ACQ | 0.449153 | 0.897436 |
77 | ANP | 0.449153 | 0.897436 |
78 | PRX | 0.448276 | 0.82716 |
79 | A3R | 0.447154 | 0.841463 |
80 | 5AL | 0.445378 | 0.884615 |
81 | KMQ | 0.445312 | 0.886076 |
82 | 7D4 | 0.443478 | 0.8375 |
83 | ADX | 0.443478 | 0.811765 |
84 | 8LQ | 0.442623 | 0.8625 |
85 | 8LH | 0.438017 | 0.8625 |
86 | 6YZ | 0.438017 | 0.897436 |
87 | A | 0.436364 | 0.894737 |
88 | AMP | 0.436364 | 0.894737 |
89 | 4TC | 0.433824 | 0.924051 |
90 | 7D3 | 0.433628 | 0.8375 |
91 | DCA | 0.433566 | 0.788889 |
92 | ETB | 0.433566 | 0.797753 |
93 | 8LE | 0.433333 | 0.851852 |
94 | 1ZZ | 0.433071 | 0.802326 |
95 | BIS | 0.433071 | 0.864198 |
96 | JNT | 0.432 | 0.873418 |
97 | 00A | 0.432 | 0.864198 |
98 | QA7 | 0.430894 | 0.851852 |
99 | ATF | 0.429752 | 0.886076 |
100 | DQV | 0.428571 | 0.934211 |
101 | 0T1 | 0.427586 | 0.788889 |
102 | 8QN | 0.427419 | 0.884615 |
103 | 5SV | 0.427419 | 0.788235 |
104 | 3AM | 0.427273 | 0.857143 |
105 | N01 | 0.426573 | 0.884615 |
106 | LAD | 0.425197 | 0.821429 |
107 | WAQ | 0.425197 | 0.841463 |
108 | PR8 | 0.425197 | 0.811765 |
109 | DTP | 0.425 | 0.8375 |
110 | PAJ | 0.424 | 0.843373 |
111 | AMO | 0.424 | 0.886076 |
112 | APC | 0.423729 | 0.886076 |
113 | UPA | 0.423358 | 0.935897 |
114 | 48N | 0.422222 | 0.853659 |
115 | PTJ | 0.421875 | 0.853659 |
116 | FYA | 0.421875 | 0.860759 |
117 | CNA | 0.421429 | 0.910256 |
118 | PUA | 0.42069 | 0.9125 |
119 | DND | 0.419118 | 0.910256 |
120 | AV2 | 0.418033 | 0.848101 |
121 | COA | 0.417808 | 0.788889 |
122 | 3UK | 0.417323 | 0.897436 |
123 | OOB | 0.416 | 0.909091 |
124 | IVC | 0.415584 | 0.78022 |
125 | DAT | 0.415254 | 0.8375 |
126 | NDO | 0.414966 | 0.897436 |
127 | 139 | 0.414286 | 0.901235 |
128 | B5V | 0.414062 | 0.886076 |
129 | TAT | 0.413223 | 0.886076 |
130 | 3AT | 0.413223 | 0.896104 |
131 | T99 | 0.413223 | 0.886076 |
132 | L3W | 0.413043 | 0.960526 |
133 | YLB | 0.413043 | 0.784091 |
134 | 62F | 0.4125 | 0.823529 |
135 | 45A | 0.412281 | 0.848101 |
136 | ABM | 0.412281 | 0.848101 |
137 | B5M | 0.412214 | 0.875 |
138 | YLP | 0.411765 | 0.784091 |
139 | ME8 | 0.410853 | 0.802326 |
140 | NB8 | 0.410853 | 0.853659 |
141 | SON | 0.410256 | 0.886076 |
142 | DLL | 0.409449 | 0.909091 |
143 | AHX | 0.409449 | 0.853659 |
144 | COS | 0.409396 | 0.771739 |
145 | AMX | 0.409396 | 0.797753 |
146 | CAO | 0.409396 | 0.763441 |
147 | 30N | 0.409396 | 0.72449 |
148 | 7D5 | 0.409091 | 0.8125 |
149 | 4UW | 0.408759 | 0.9125 |
150 | F2R | 0.408451 | 0.825581 |
151 | APX | 0.407692 | 0.841463 |
152 | AMP MG | 0.40708 | 0.857143 |
153 | SRA | 0.40708 | 0.85 |
154 | SCO | 0.406667 | 0.788889 |
155 | CMX | 0.406667 | 0.788889 |
156 | TYM | 0.405797 | 0.886076 |
157 | COD | 0.405594 | 0.777778 |
158 | OXK | 0.405229 | 0.771739 |
159 | CA6 | 0.405229 | 0.70297 |
160 | AP2 | 0.405172 | 0.886076 |
161 | A12 | 0.405172 | 0.886076 |
162 | OZV | 0.404762 | 0.896104 |
163 | 9SN | 0.40458 | 0.853659 |
164 | LAQ | 0.404412 | 0.802326 |
165 | T5A | 0.404255 | 0.914634 |
166 | FCX | 0.403974 | 0.763441 |
167 | FAM | 0.403974 | 0.771739 |
168 | ACO | 0.403974 | 0.763441 |
169 | CUU | 0.403361 | 0.896104 |
170 | YLC | 0.402878 | 0.823529 |
171 | 1VU | 0.402597 | 0.763441 |
172 | B5Y | 0.401515 | 0.875 |
173 | FA5 | 0.401515 | 0.886076 |
174 | HAX | 0.401316 | 0.771739 |
175 | CAJ | 0.4 | 0.771739 |
176 | AR6 AR6 | 0.4 | 0.871795 |
177 | TXA | 0.4 | 0.886076 |
178 | APU | 0.4 | 0.923077 |
179 | 4UU | 0.4 | 0.948052 |
180 | AFH | 0.4 | 0.843373 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | JA3 | 0.9268 |
2 | 69K | 0.9229 |
3 | AX5 | 0.9226 |
4 | YUG | 0.9199 |
5 | AX4 | 0.9187 |
6 | RE4 | 0.9159 |
7 | DE7 | 0.9150 |
8 | XYS XYS | 0.9101 |
9 | TCW | 0.9095 |
10 | BC3 | 0.9082 |
11 | 9W7 | 0.9075 |
12 | LOX XYP | 0.9073 |
13 | LVB | 0.9068 |
14 | 8OB | 0.9057 |
15 | VIB | 0.9052 |
16 | TCL | 0.9049 |
17 | 8MF | 0.9046 |
18 | 12R | 0.9044 |
19 | DCN | 0.9040 |
20 | FT3 | 0.9035 |
21 | XYP XIM | 0.9026 |
22 | FT1 | 0.9024 |
23 | C6Z | 0.9022 |
24 | 4P8 | 0.9019 |
25 | IM5 | 0.9016 |
26 | 7VF | 0.9012 |
27 | JPB | 0.9012 |
28 | 4EU | 0.9010 |
29 | FT2 | 0.9009 |
30 | 5R9 | 0.8996 |
31 | CUQ | 0.8996 |
32 | DS8 | 0.8988 |
33 | 94M | 0.8981 |
34 | QC1 | 0.8981 |
35 | LI4 | 0.8978 |
36 | CHJ | 0.8977 |
37 | JE7 | 0.8966 |
38 | PFT | 0.8961 |
39 | A8K | 0.8958 |
40 | TCT | 0.8955 |
41 | DIH | 0.8954 |
42 | 1OX | 0.8953 |
43 | 6SY | 0.8944 |
44 | WCU | 0.8942 |
45 | 8OE | 0.8941 |
46 | ON1 | 0.8941 |
47 | 5AV | 0.8940 |
48 | QRP | 0.8939 |
49 | J47 | 0.8937 |
50 | QTV | 0.8936 |
51 | 7WD | 0.8918 |
52 | FB4 | 0.8917 |
53 | CW6 | 0.8914 |
54 | P1Y | 0.8913 |
55 | CMP | 0.8907 |
56 | 7ZO | 0.8906 |
57 | B5A | 0.8899 |
58 | AHR AHR | 0.8897 |
59 | XYP XYP | 0.8896 |
60 | KTM | 0.8892 |
61 | XIF XYP | 0.8875 |
62 | AGV | 0.8873 |
63 | BGK | 0.8868 |
64 | ADN | 0.8866 |
65 | LJ4 | 0.8863 |
66 | CUH | 0.8861 |
67 | 5R8 | 0.8860 |
68 | AEY | 0.8859 |
69 | JMQ | 0.8857 |
70 | P2L | 0.8857 |
71 | 2J5 | 0.8855 |
72 | DBE | 0.8853 |
73 | EMU | 0.8842 |
74 | 0QX | 0.8842 |
75 | F9W | 0.8842 |
76 | 43F | 0.8841 |
77 | 50Q | 0.8841 |
78 | C4F | 0.8838 |
79 | CC7 | 0.8833 |
80 | 5P7 | 0.8832 |
81 | 4L2 | 0.8825 |
82 | XYS AZI XYS | 0.8824 |
83 | MGI | 0.8823 |
84 | BXZ | 0.8817 |
85 | IWH | 0.8815 |
86 | HHV | 0.8814 |
87 | JCQ | 0.8813 |
88 | PU2 | 0.8810 |
89 | TCC | 0.8806 |
90 | DSQ | 0.8806 |
91 | NOJ BGC | 0.8805 |
92 | ZMG | 0.8803 |
93 | D2S | 0.8795 |
94 | 9ME | 0.8794 |
95 | EDG AHR | 0.8792 |
96 | ACJ | 0.8792 |
97 | S0F | 0.8789 |
98 | AX8 | 0.8788 |
99 | 9RK | 0.8786 |
100 | 4K2 | 0.8782 |
101 | MBY | 0.8782 |
102 | VHD | 0.8778 |
103 | PV1 | 0.8775 |
104 | XYP XIF | 0.8774 |
105 | LVP | 0.8772 |
106 | 848 | 0.8769 |
107 | 9FN | 0.8768 |
108 | A7Q | 0.8767 |
109 | FL9 | 0.8760 |
110 | 28E | 0.8756 |
111 | H35 | 0.8747 |
112 | QTJ | 0.8745 |
113 | 3IP | 0.8744 |
114 | 0X2 | 0.8743 |
115 | FUB AHR | 0.8742 |
116 | 9JH | 0.8742 |
117 | IXG | 0.8741 |
118 | 4VT | 0.8737 |
119 | EXP | 0.8736 |
120 | DBS | 0.8735 |
121 | I0D | 0.8734 |
122 | 27M | 0.8732 |
123 | XYP AHR | 0.8732 |
124 | XYP XYS | 0.8730 |
125 | M01 | 0.8730 |
126 | TPM | 0.8729 |
127 | B4L | 0.8727 |
128 | 4WF | 0.8727 |
129 | HVE | 0.8723 |
130 | EZB | 0.8719 |
131 | LM7 | 0.8719 |
132 | YX0 | 0.8717 |
133 | ZW2 | 0.8715 |
134 | OUA | 0.8711 |
135 | HO6 | 0.8707 |
136 | F91 | 0.8703 |
137 | FMB | 0.8696 |
138 | 7PS | 0.8695 |
139 | 83S | 0.8694 |
140 | B1T | 0.8692 |
141 | CWP | 0.8692 |
142 | 4MP | 0.8691 |
143 | C0Y | 0.8691 |
144 | W1G | 0.8688 |
145 | E9P | 0.8686 |
146 | 7XX | 0.8685 |
147 | NQE | 0.8682 |
148 | 7VY | 0.8678 |
149 | ZYC | 0.8674 |
150 | CHV | 0.8667 |
151 | 1HR | 0.8666 |
152 | 6EO | 0.8665 |
153 | TQ4 | 0.8664 |
154 | XJG | 0.8660 |
155 | 6UW | 0.8660 |
156 | ZEA | 0.8658 |
157 | CH8 | 0.8656 |
158 | WDW | 0.8656 |
159 | EUN | 0.8654 |
160 | A18 | 0.8647 |
161 | 15I | 0.8646 |
162 | 4YE | 0.8639 |
163 | NOS | 0.8638 |
164 | GLA GAL | 0.8629 |
165 | QTS | 0.8623 |
166 | AJ4 | 0.8620 |
167 | ARJ | 0.8618 |
168 | 5FD | 0.8604 |
169 | JFS | 0.8604 |
170 | 0QV | 0.8604 |
171 | VXP | 0.8603 |
172 | DZ1 | 0.8601 |
173 | 3AK | 0.8595 |
174 | 2L2 | 0.8586 |
175 | 4KN | 0.8579 |
176 | CBE | 0.8579 |
177 | 3RP | 0.8575 |
178 | 3GP | 0.8567 |
179 | IEE | 0.8567 |
180 | AD3 | 0.8563 |
181 | C5Q | 0.8562 |
182 | JFZ | 0.8562 |
183 | GZT | 0.8559 |
184 | XDI | 0.8554 |
185 | NX1 | 0.8552 |
186 | ZT2 | 0.8514 |
187 | 9AG | 0.8513 |