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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 | 2BLC | Ki = 7.3 nM | CP7 | C12 H14 N4 | CCc1c(c(nc.... |
2 | 2BL9 | Ki = 0.16 nM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
3 | 2BLA | Ki = 50 nM | 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 | 2BLC | Ki = 7.3 nM | CP7 | C12 H14 N4 | CCc1c(c(nc.... |
2 | 2BL9 | Ki = 0.16 nM | CP6 | C12 H13 Cl N4 | CCc1c(c(nc.... |
3 | 2BLA | Ki = 50 nM | 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 | S0G | 0.9586 |
2 | AU8 | 0.9549 |
3 | DC5 | 0.9537 |
4 | 1CY | 0.9499 |
5 | B2Y | 0.9320 |
6 | 89J | 0.9316 |
7 | BPS | 0.9291 |
8 | C2M | 0.9236 |
9 | GFE | 0.9216 |
10 | F5F | 0.9194 |
11 | 54E | 0.9182 |
12 | BPY | 0.9173 |
13 | 22L | 0.9167 |
14 | 9H2 | 0.9165 |
15 | BCK | 0.9162 |
16 | BP6 | 0.9147 |
17 | A4N | 0.9136 |
18 | 61O | 0.9125 |
19 | KP2 | 0.9089 |
20 | MPK | 0.9086 |
21 | NAG | 0.9047 |
22 | OBP | 0.9024 |
23 | AWE | 0.9023 |
24 | A4T | 0.9018 |
25 | SV4 | 0.9013 |
26 | CLU | 0.9002 |
27 | Y0V | 0.9000 |
28 | B4O | 0.8998 |
29 | NGA | 0.8991 |
30 | 49O | 0.8989 |
31 | OQC | 0.8988 |
32 | AUT | 0.8987 |
33 | F69 | 0.8977 |
34 | 9FH | 0.8973 |
35 | 60Q | 0.8962 |
36 | NDG | 0.8958 |
37 | SNG | 0.8938 |
38 | LOG | 0.8936 |
39 | T2D | 0.8933 |
40 | JRB | 0.8926 |
41 | C93 | 0.8924 |
42 | A9O | 0.8918 |
43 | 1FF | 0.8910 |
44 | A2G | 0.8902 |
45 | NZ3 | 0.8891 |
46 | BP3 | 0.8883 |
47 | A7K | 0.8877 |
48 | 42R | 0.8876 |
49 | CPZ | 0.8869 |
50 | A9K | 0.8866 |
51 | 0OK | 0.8865 |
52 | L13 | 0.8854 |
53 | S7B | 0.8852 |
54 | A9P | 0.8850 |
55 | CC5 | 0.8849 |
56 | S3C | 0.8847 |
57 | PZ8 | 0.8842 |
58 | MAG | 0.8837 |
59 | EF2 | 0.8835 |
60 | PIR | 0.8830 |
61 | X04 | 0.8819 |
62 | H4B | 0.8817 |
63 | ACE PHE | 0.8811 |
64 | HHT | 0.8809 |
65 | 977 | 0.8808 |
66 | BY5 | 0.8793 |
67 | J27 | 0.8791 |
68 | L1T | 0.8791 |
69 | STZ | 0.8787 |
70 | FMQ | 0.8786 |
71 | PMP | 0.8782 |
72 | RKN | 0.8775 |
73 | 6J9 | 0.8766 |
74 | HBI | 0.8765 |
75 | H2B | 0.8765 |
76 | 92O | 0.8762 |
77 | C1M | 0.8758 |
78 | GDL | 0.8757 |
79 | PLP | 0.8757 |
80 | MIL | 0.8756 |
81 | PYU | 0.8756 |
82 | M4B | 0.8751 |
83 | HNH | 0.8750 |
84 | 96R | 0.8744 |
85 | ADN | 0.8741 |
86 | BIO | 0.8739 |
87 | NBG | 0.8736 |
88 | CFA | 0.8732 |
89 | AKD | 0.8726 |
90 | A4Q | 0.8720 |
91 | 49N | 0.8716 |
92 | G1P | 0.8713 |
93 | 293 | 0.8712 |
94 | TC8 | 0.8711 |
95 | GZQ | 0.8709 |
96 | 50C | 0.8708 |
97 | 6EL | 0.8707 |
98 | 505 | 0.8697 |
99 | 9GP | 0.8694 |
100 | 6HX | 0.8691 |
101 | JUO | 0.8684 |
102 | 46P | 0.8684 |
103 | KF5 | 0.8683 |
104 | N8Z | 0.8677 |
105 | S3B | 0.8676 |
106 | PXP | 0.8670 |
107 | N3W | 0.8666 |
108 | BNX | 0.8665 |
109 | 5OO | 0.8662 |
110 | NOK | 0.8645 |
111 | 5AD | 0.8639 |
112 | CR1 | 0.8635 |
113 | OX2 | 0.8634 |
114 | SBK | 0.8616 |
115 | 52C | 0.8609 |
116 | 0J4 | 0.8606 |
117 | 3WJ | 0.8601 |
118 | 2K8 | 0.8592 |
119 | HNK | 0.8591 |
120 | EV2 | 0.8590 |
121 | JAK | 0.8590 |
122 | LP8 | 0.8588 |
123 | LZB | 0.8582 |
124 | 2LX | 0.8580 |
125 | GL5 | 0.8580 |
126 | GL2 | 0.8574 |
127 | KYN | 0.8571 |
128 | IPT | 0.8570 |
129 | JO5 | 0.8553 |
130 | I4D | 0.8541 |
131 | GL7 | 0.8535 |
132 | A8Q | 0.8531 |
133 | 9GW | 0.8528 |
134 | P0P | 0.8512 |