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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 | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | TOP | 1 | 1 |
2 | KUP | 0.607143 | 0.93617 |
3 | DH3 | 0.540541 | 0.807018 |
4 | MUJ | 0.492754 | 0.918367 |
5 | 31I | 0.421053 | 0.730159 |
6 | XCF | 0.417722 | 0.886792 |
7 | I2H | 0.417722 | 0.886792 |
8 | R0Y | 0.416667 | 0.707692 |
9 | OWM | 0.416667 | 0.707692 |
10 | OWS | 0.401961 | 0.730159 |
11 | 53I | 0.4 | 0.707692 |
12 | 53J | 0.4 | 0.707692 |
13 | RAR | 0.4 | 0.69697 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 4P8 | 0.9347 |
2 | LI4 | 0.9250 |
3 | LVE | 0.9203 |
4 | KTM | 0.9186 |
5 | 5AV | 0.9175 |
6 | TCW | 0.9175 |
7 | ON1 | 0.9144 |
8 | NOJ BGC | 0.9129 |
9 | QC1 | 0.9083 |
10 | 1OX | 0.9073 |
11 | INI | 0.9055 |
12 | DGO Z61 | 0.9050 |
13 | 4VT | 0.9049 |
14 | AEY | 0.9046 |
15 | P1Y | 0.9034 |
16 | PU2 | 0.9022 |
17 | JE7 | 0.9013 |
18 | MG7 | 0.9008 |
19 | LJ4 | 0.8980 |
20 | DS8 | 0.8946 |
21 | Q11 | 0.8937 |
22 | 6LW AHR | 0.8935 |
23 | CJZ | 0.8928 |
24 | TYP | 0.8921 |
25 | 0RU | 0.8920 |
26 | 4JV | 0.8920 |
27 | F9W | 0.8919 |
28 | E3Y | 0.8918 |
29 | 4Y2 | 0.8913 |
30 | AHR AHR | 0.8909 |
31 | DE7 | 0.8908 |
32 | GLC GLA | 0.8900 |
33 | E44 | 0.8889 |
34 | EMU | 0.8883 |
35 | 1Q4 | 0.8883 |
36 | 6XC | 0.8862 |
37 | 50Q | 0.8857 |
38 | F0C | 0.8850 |
39 | M23 | 0.8848 |
40 | 7XX | 0.8848 |
41 | 6UW | 0.8847 |
42 | QRP | 0.8845 |
43 | BK1 | 0.8845 |
44 | D2M | 0.8842 |
45 | 4L2 | 0.8840 |
46 | S0I | 0.8839 |
47 | GLC IFM | 0.8837 |
48 | Z2T | 0.8833 |
49 | EDG AHR | 0.8830 |
50 | HO4 | 0.8829 |
51 | A4V | 0.8827 |
52 | GMP | 0.8826 |
53 | C5Q | 0.8826 |
54 | LVB | 0.8821 |
55 | 5ID | 0.8821 |
56 | MGI | 0.8815 |
57 | HA6 | 0.8815 |
58 | 89U | 0.8810 |
59 | 12R | 0.8809 |
60 | 2FA | 0.8807 |
61 | 69K | 0.8803 |
62 | I0D | 0.8803 |
63 | BC3 | 0.8802 |
64 | C3G | 0.8798 |
65 | AX4 | 0.8797 |
66 | SCE | 0.8796 |
67 | 27M | 0.8794 |
68 | WCU | 0.8793 |
69 | PCG | 0.8786 |
70 | IMK | 0.8786 |
71 | M0Y | 0.8786 |
72 | 8MF | 0.8784 |
73 | 94M | 0.8778 |
74 | QRQ | 0.8766 |
75 | XYP XIM | 0.8762 |
76 | FVV | 0.8760 |
77 | 5R9 | 0.8754 |
78 | XYP XYP | 0.8745 |
79 | 5F7 | 0.8743 |
80 | GLC BGC | 0.8742 |
81 | 43F | 0.8737 |
82 | 35G | 0.8734 |
83 | 2H4 | 0.8731 |
84 | GLA BEZ | 0.8731 |
85 | JA3 | 0.8728 |
86 | XYS XYS | 0.8725 |
87 | TQ4 | 0.8715 |
88 | 7WD | 0.8714 |
89 | CMP | 0.8711 |
90 | FGQ | 0.8710 |
91 | FYJ | 0.8709 |
92 | XDH | 0.8706 |
93 | HAJ | 0.8694 |
94 | GLA GAL | 0.8694 |
95 | ADN | 0.8694 |
96 | YX0 | 0.8694 |
97 | 147 | 0.8693 |
98 | GLC GLC | 0.8693 |
99 | MAN IFM | 0.8686 |
100 | 1TD | 0.8683 |
101 | XYP XYS | 0.8681 |
102 | GLC 7LQ | 0.8678 |
103 | 9W7 | 0.8677 |
104 | GDQ GLC | 0.8677 |
105 | IWH | 0.8675 |
106 | BGC BGC | 0.8673 |
107 | FLF | 0.8670 |
108 | 2L2 | 0.8668 |
109 | BGC GLC | 0.8668 |
110 | 6SZ | 0.8667 |
111 | 3N3 | 0.8667 |
112 | 7W7 | 0.8664 |
113 | EZB | 0.8662 |
114 | GAT | 0.8658 |
115 | 4EU | 0.8657 |
116 | 3AK | 0.8655 |
117 | AJ6 | 0.8650 |
118 | BIE | 0.8648 |
119 | VIB | 0.8646 |
120 | 7VF | 0.8646 |
121 | 5I5 | 0.8645 |
122 | D5F | 0.8644 |
123 | IM4 | 0.8644 |
124 | NIP | 0.8640 |
125 | T62 | 0.8635 |
126 | 53X | 0.8633 |
127 | AX8 | 0.8631 |
128 | YUG | 0.8630 |
129 | BMA GLA | 0.8630 |
130 | DX6 | 0.8625 |
131 | NXB | 0.8624 |
132 | LOX XYP | 0.8623 |
133 | ZT2 | 0.8620 |
134 | 4KN | 0.8619 |
135 | FL9 | 0.8618 |
136 | KS5 | 0.8617 |
137 | WL3 | 0.8616 |
138 | TCL | 0.8613 |
139 | LRT | 0.8609 |
140 | 6BD | 0.8604 |
141 | 1JF | 0.8602 |
142 | N22 | 0.8602 |
143 | 6SW | 0.8596 |
144 | XDI | 0.8591 |
145 | PFT | 0.8590 |
146 | CHJ | 0.8582 |
147 | DZ1 | 0.8571 |
148 | RNK | 0.8570 |
149 | D2S | 0.8565 |
150 | HZ8 | 0.8563 |
151 | 340 | 0.8555 |
152 | EUN | 0.8547 |
153 | QTS | 0.8543 |
154 | 51P | 0.8538 |
155 | SP1 | 0.8535 |
156 | IKY | 0.8529 |
157 | 9MR | 0.8516 |
158 | NWL | 0.8516 |