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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 337 families. | |||||
1 | 3WG6 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 1XF0 | - | ASD | C19 H26 O2 | C[C@]12CCC.... |
2 | 4XVE | ic50 = 2.9 uM | WDS | C24 H28 N4 O2 S | CCCCCN1C(=.... |
3 | 1S1R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
4 | 4FAM | ic50 = 0.013 uM | 0SZ | C16 H15 N O4 S | c1ccc2c(c1.... |
5 | 4YVV | ic50 = 3.72 uM | GBM | C23 H28 Cl N3 O5 S | COc1ccc(cc.... |
6 | 4WDU | ic50 = 2.6 uM | WDU | C11 H8 Cl2 N4 O3 | c1cc(ccc1C.... |
7 | 4DBS | ic50 = 0.08 uM | 0HV | C17 H12 N2 O4 | c1ccc2c(c1.... |
8 | 4WDX | - | WDX | C17 H22 N2 O2 | Cc1ccc2c(c.... |
9 | 4DBW | ic50 = 0.1 uM | 511 | C18 H14 Cl N O4 | COc1ccc2c(.... |
10 | 4WDT | ic50 = 0.29 uM | WDT | C12 H9 N O5 S | c1ccc(cc1).... |
11 | 1RY8 | - | RUT | C27 H30 O16 | C[C@H]1[C@.... |
12 | 2FGB | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
13 | 4FAL | ic50 = 0.05 uM | 0T0 | C17 H18 N2 O3 S | CNC(=O)c1c.... |
14 | 4ZFC | ic50 = 19.62 uM | GCZ | C15 H21 N3 O3 S | Cc1ccc(cc1.... |
15 | 4H7C | ic50 = 0.088 uM | 10H | C16 H20 N2 O3 S | C[C@@H]1CC.... |
16 | 4FA3 | ic50 = 0.032 uM | 0SL | C16 H17 N O4 S | c1ccc2cc(c.... |
17 | 1RY0 | - | PG2 | C20 H32 O5 | CCCCC[C@@H.... |
18 | 2F38 | ic50 = 6 uM | 15M | C25 H37 N O4 | CCNC(=O)CC.... |
19 | 4YVX | ic50 = 0.85 uM | GMR | C24 H34 N4 O5 S | CCC1=C(CN(.... |
20 | 7C7H | ic50 = 34 nM | FJU | C18 H16 N2 O3 | [H]/N=C1/C.... |
21 | 4HMN | ic50 = 0.11 uM | 16J | C15 H20 Cl N3 O2 | c1cc(ccc1N.... |
22 | 4WDW | - | WDW | C15 H16 N2 O | Cc1ccc2c(c.... |
23 | 1ZQ5 | Ki = 6.9 nM | E04 | C25 H33 N O3 | CC1(CC[C@@.... |
24 | 1S2C | Ki ~ 0.14 uM | FLF | C14 H10 F3 N O2 | c1ccc(c(c1.... |
25 | 6F2U | ic50 = 0.44 uM | CJ2 | C18 H15 F3 N4 O3 | COc1ccc(cc.... |
26 | 6F78 | ic50 = 0.26 uM | CVN | C15 H8 F6 N2 O2 | c1cc(c2c(c.... |
27 | 7C7G | ic50 = 27 nM | FJR | C17 H14 N2 O3 | [H]/N=C1/C.... |
28 | 6GXK | - | FFW | C20 H16 Cl N3 O4 | Cc1c(c2cc(.... |
29 | 1S1P | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
30 | 7C7F | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
31 | 1K8C | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
32 | 1Z9A | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
33 | 1SM9 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
34 | 1R38 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
35 | 1MI3 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
36 | 1YE6 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
37 | 1YE4 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
38 | 6F81 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
39 | 1AZ1 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
40 | 2PDK | Kd = 270 nM | SBI | C11 H9 F N2 O3 | c1cc2c(cc1.... |
41 | 3S3G | ic50 = 2.39 uM | TLT | C15 H15 N O3 | Cc1ccc(cc1.... |
42 | 4XZI | Kd = 8894.2 nM | F49 | C14 H10 Br4 N2 O5 | COc1c(c(c(.... |
43 | 6F8O | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
44 | 2PDJ | Kd = 86.2 nM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
45 | 2ACQ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
46 | 2PDN | Kd = 3.8 uM | 47D | C14 H10 Cl N3 O4 S | c1cc2c(cc1.... |
47 | 2PDF | Kd = 217 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
48 | 2PD5 | Kd = 37 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
49 | 2IQD | Ki = 25.5 uM | LPA | C8 H14 O2 S2 | C1CSS[C@@H.... |
50 | 3LEN | Kd = 2.56 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
51 | 2FZ9 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
52 | 2IPW | Ki = 1 uM | 2CL | C8 H6 Cl2 O2 | c1cc(c(c(c.... |
53 | 2IKH | ic50 = 4.1 uM | LIT | C8 H5 N3 O6 S | c1cc(oc1c2.... |
54 | 6F7R | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
55 | 1X98 | ic50 = 11 uM | FIS | C12 H10 F N3 O4 | c1cc2c(cc1.... |
56 | 2PDP | Kd = 2.8 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
57 | 2PDC | Kd = 256.4 nM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
58 | 2IKJ | Kd = 0.04 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
59 | 3ONB | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
60 | 4XZH | Kd = 91.1 nM | 48I | C13 H10 Cl N3 O6 | c1cc(c(cc1.... |
61 | 2PDL | Kd = 588 nM | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
62 | 3M64 | Kd = 1.51 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
63 | 3ONC | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
64 | 3P2V | Kd = 1.29 uM | DOY | C17 H15 N O3 S | c1ccc(cc1).... |
65 | 3BCJ | - | FIS | C12 H10 F N3 O4 | c1cc2c(cc1.... |
66 | 2PEV | Kd = 6.5 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
67 | 1EL3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
68 | 2IKG | ic50 = 0.53 uM | BTO | C12 H11 N3 O5 | c1cc(cc(c1.... |
69 | 4LAU | ic50 = 0.71 uM | W8X | C16 H13 Br Cl N O4 | c1cc(ccc1C.... |
70 | 2ACS | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
71 | 1X97 | ic50 = 0.57 uM | FIR | C12 H10 F N3 O4 | c1cc2c(cc1.... |
72 | 4LAZ | ic50 = 1.9 uM | 1WW | C16 H13 Cl I N O4 | c1cc(ccc1C.... |
73 | 3Q67 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
74 | 5OUJ | ic50 = 0.35 uM | AW8 | C20 H15 Cl F N3 O3 | CC1=Nc2c(c.... |
75 | 2J8T | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
76 | 3G5E | ic50 = 7 nM | Q74 | C17 H10 F3 N3 O2 S | c1cc2c(cn(.... |
77 | 1ADS | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
78 | 2PDQ | Kd = 2 uM | 47D | C14 H10 Cl N3 O4 S | c1cc2c(cc1.... |
79 | 1US0 | ic50 = 30 nM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
80 | 3LEP | Kd = 0.11 uM | 388 | C16 H12 Br Cl F N O4 | c1cc(c(cc1.... |
81 | 1PWM | - | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
82 | 1X96 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
83 | 3GHS | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
84 | 2PDW | Kd = 37 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
85 | 5HA7 | Kd = 0.21 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
86 | 2PDM | Kd = 0.4 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
87 | 4QXI | ic50 = 1.3 uM | I98 | C16 H14 Cl F N2 O4 | c1cc(c(cc1.... |
88 | 2PDI | Kd = 53.2 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
89 | 2ACU | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
90 | 4QX4 | ic50 = 0.097 uM | 3E2 | C11 H8 N4 O2 S | c1ccc2c(c1.... |
91 | 3GHT | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
92 | 2I16 | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
93 | 4IGS | ic50 = 0.3 uM | 64I | C12 H2 F8 O2 | c1(c(c(c(c.... |
94 | 2FZB | - | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
95 | 3LBO | Kd = 21.9 nM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
96 | 3DN5 | ic50 = 0.17 uM | 53N | C13 H11 N O4 S | c1cc(cc(c1.... |
97 | 4LB4 | ic50 = 0.3 uM | 1WX | C16 H9 Br Cl F4 N O4 | c1cc(c(cc1.... |
98 | 3LD5 | Kd = 1.19 uM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
99 | 2F2K | - | TGG | C14 H21 N3 O10 S | C(CC(=O)N[.... |
100 | 2DUZ | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
101 | 4JIR | ic50 = 0.021 uM | EPR | C15 H13 N O3 S2 | C/C(=Cc1cc.... |
102 | 3LZ3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
103 | 2HVO | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
104 | 2AGT | ic50 = 9 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
105 | 2PDG | Kd = 35.5 nM | 47D | C14 H10 Cl N3 O4 S | c1cc2c(cc1.... |
106 | 2I17 | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
107 | 2PDX | Kd = 2.38 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
108 | 3Q65 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
109 | 1T41 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
110 | 2PDB | Kd = 97 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
111 | 6F82 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
112 | 2FZD | - | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
113 | 1Z3N | ic50 = 5 nM | 3NA | C18 H11 F3 N2 O2 S | c1ccc2c(c1.... |
114 | 3T42 | Ki = 107 nM | 3T4 | C17 H12 Cl N3 O6 | c1cc(c(cc1.... |
115 | 2ACR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
116 | 2DUX | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
117 | 2PF8 | Kd = 6.5 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
118 | 2PDY | Kd = 158 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
119 | 3M4H | Kd = 1.01 uM | 388 | C16 H12 Br Cl F N O4 | c1cc(c(cc1.... |
120 | 3LQG | Kd = 0.301 uM | 388 | C16 H12 Br Cl F N O4 | c1cc(c(cc1.... |
121 | 2FZ8 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
122 | 2NVC | ic50 = 0.14 uM | ITA | C16 H11 N O9 S | c1ccc2c(c1.... |
123 | 5OUK | ic50 = 0.26 uM | AVT | C21 H16 F N3 O4 | CC1=Nc2c(c.... |
124 | 3GHR | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
125 | 2PFH | Kd = 6.5 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
126 | 4LBS | ic50 = 1.19 uM | 4O8 | C16 H11 Br Cl F2 N O4 | c1cc(c(cc1.... |
127 | 3LZ5 | Kd = 0.827 uM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
128 | 3MB9 | Kd = 0.106 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
129 | 3V36 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
130 | 1Z89 | Ka = 1100000 M^-1 | 62P | C13 H9 Cl N2 O4 S | Cc1c2cc(cc.... |
131 | 3LQL | Kd = 1.64 uM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
132 | 1PWL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
133 | 3U2C | ic50 = 0.4 uM | SUZ | C20 H17 F O3 S | CC1=C(c2cc.... |
134 | 1T40 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
135 | 5OU0 | ic50 = 0.21 uM | AV5 | C20 H14 Cl N3 O3 | CC1=Nc2c(c.... |
136 | 3MC5 | Kd = 1.51 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
137 | 2PDH | Kd = 227 nM | 47D | C14 H10 Cl N3 O4 S | c1cc2c(cc1.... |
138 | 2IKI | Kd = 0.032 uM | 388 | C16 H12 Br Cl F N O4 | c1cc(c(cc1.... |
139 | 2PDU | Kd = 2.5 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
140 | 1Z8A | Ka = 1100000 M^-1 | 62P | C13 H9 Cl N2 O4 S | Cc1c2cc(cc.... |
141 | 3GHU | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
142 | 2IS7 | Ki = 4.4 uM | 2CL | C8 H6 Cl2 O2 | c1cc(c(c(c.... |
143 | 1MAR | ic50 = 3 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
144 | 2ISF | Ki = 360 uM | PAC | C8 H8 O2 | c1ccc(cc1).... |
145 | 3M0I | Kd = 1.85 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
146 | 2IQ0 | Ki = 68.6 uM | 6NA | C6 H12 O2 | CCCCCC(=O).... |
147 | 2DV0 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
148 | 4LB3 | ic50 = 0.19 uM | M15 | C16 H12 Cl F I N O4 | c1cc(c(cc1.... |
149 | 2NVD | ic50 = 0.55 uM | ITB | C14 H9 N O7 S | c1ccc2c(c1.... |
150 | 1IEI | ic50 = 44 nM | ZES | C17 H11 Br Cl F N2 O4 | c1cc2c(cc1.... |
151 | 2PD9 | Kd = 8.3 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
152 | 2INZ | Ki = 3.5 uM | OHP | C8 H8 O3 | c1ccc(c(c1.... |
153 | 4LBR | ic50 = 1.36 uM | 4O9 | C16 H11 Cl F2 I N O4 | c1cc(c(cc1.... |
154 | 2QXW | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
155 | 1ABN | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
156 | 2HVN | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
157 | 2HV5 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
158 | 2INE | Ki = 96 uM | PAC | C8 H8 O2 | c1ccc(cc1).... |
159 | 6F84 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
160 | 3V35 | Ki = 13.55 uM | NTI | C12 H9 N3 O5 S | CC(=O)Oc1c.... |
161 | 3UZZ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
162 | 3DOP | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
163 | 3CMF | - | PDN | C21 H26 O5 | C[C@]12CC(.... |
164 | 3CAQ | Kd = 528 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
165 | 3BV7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
166 | 3UZW | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
167 | 3BUV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
168 | 3G1R | Ki = 2.1 uM | FIT | C23 H36 N2 O2 | C[C@]12CC[.... |
169 | 3CAS | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
170 | 3COT | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
171 | 3UZY | Ki = 47.1 uM | BDT | C19 H30 O2 | C[C@]12CCC.... |
172 | 3BUR | Ki = 14.45 uM | TES | C19 H28 O2 | C[C@]12CC[.... |
173 | 3UZX | - | AOX | C19 H30 O2 | C[C@]12CC[.... |
174 | 3CAV | - | CI2 | C21 H32 O2 | CC(=O)[C@H.... |
175 | 5UXF | Kd = 87 nM | 2BA | C20 H24 N10 O12 P2 | c1nc(c2c(n.... |
176 | 6M7K | - | A A G | n/a | n/a |
177 | 2HEJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
178 | 2IPF | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
179 | 3CV6 | ic50 = 50 uM | HXS | C18 H22 O2 | CC[C@@H](c.... |
180 | 2IPG | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
181 | 2P5N | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
182 | 3WG6 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
183 | 5Z6T | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
184 | 3H7U | Kd = 163 nM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
185 | 5AZ1 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
186 | 1XJB | Kd = 0.88 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
187 | 2HDJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
188 | 4L1W | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
189 | 4L1X | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
190 | 1J96 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
191 | 4XO7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
192 | 3NTY | Ki = 0.86 nM | 5P3 | C13 H9 Cl O3 | c1ccc(cc1).... |
193 | 4XO6 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
194 | 1MRQ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
195 | 3C3U | Ki = 5.9 nM | C2U | C7 H4 Cl2 O3 | c1c(cc(c(c.... |
196 | 2IPJ | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
197 | 4ICC | ic50 = 1 uM | 64I | C12 H2 F8 O2 | c1(c(c(c(c.... |
198 | 4GAB | ic50 = 33 uM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
199 | 5M2F | ic50 = 6.1 uM | UV8 | C24 H27 Br O2 | CC(=Cc1ccc.... |
200 | 5LIX | - | MK4 | C16 H11 Br3 Cl N O4 | c1cc(c(cc1.... |
201 | 5LIY | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
202 | 4JIH | ic50 = 0.33 uM | EPR | C15 H13 N O3 S2 | C/C(=Cc1cc.... |
203 | 4XZN | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
204 | 5LIU | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
205 | 4GQG | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
206 | 4I5X | ic50 = 0.76 uM | FLF | C14 H10 F3 N O2 | c1ccc(c(c1.... |
207 | 1ZUA | ic50 = 10 nM | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
208 | 4XZM | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
209 | 5LIW | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
210 | 4JII | ic50 = 0.62 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
211 | 4WEV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
212 | 4XZL | - | F49 | C14 H10 Br4 N2 O5 | COc1c(c(c(.... |
213 | 5LIK | - | W8X | C16 H13 Br Cl N O4 | c1cc(ccc1C.... |
214 | 3QKZ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
215 | 3O3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
216 | 1Q5M | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
217 | 1Q13 | - | TES | C19 H28 O2 | C[C@]12CC[.... |
218 | 1AH3 | - | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
219 | 1AH4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
220 | 1EKO | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
221 | 1AH0 | - | SBI | C11 H9 F N2 O3 | c1cc2c(cc1.... |
222 | 2BGS | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
223 | 2VDG | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
224 | 1ZGD | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
225 | 5JH2 | - | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
226 | 4IJR | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
227 | 4H8N | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
228 | 3H7R | Kd = 584 nM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
229 | 1VBJ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
230 | 5ZCM | - | NDP DTT | n/a | n/a |
231 | 1VP5 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
232 | 3WCZ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
233 | 1A80 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
234 | 1M9H | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
235 | 1HQT | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
236 | 3H4G | ic50 = 2.5 uM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
237 | 3CV7 | Ki = 5.9 nM | C2U | C7 H4 Cl2 O3 | c1c(cc(c(c.... |
238 | 1CWN | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
239 | 1AE4 | Ki = 3 uM | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
240 | 4OTK | - | MLI | C3 H2 O4 | C(C(=O)[O-.... |
241 | 1C9W | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
242 | 1FRB | Kd = 30 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
243 | 1AFS | - | TES | C19 H28 O2 | C[C@]12CC[.... |
244 | 3KRB | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
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 |
This union binding pocket(no: 1) in the query (biounit: 3wg6.bio1) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3wg6.bio3) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3wg6.bio2) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 3wg6.bio4) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |