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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 10 families. | |||||
1 | 3GCV | Kd = 74 nM | SS6 | C29 H30 N8 O | Cc1cccc(c1.... |
2 | 3L8S | Kd = 99 nM | BFF | C20 H24 Br F2 N5 O3 S | c1c(cc(c(c.... |
3 | 3RIN | ic50 = 1.3 nM | I2O | C23 H24 N2 O2 | Cc1ccc(cc1.... |
4 | 5N65 | - | 8OT | C20 H18 N4 S | c1ccc(cc1).... |
5 | 4FA2 | - | SB0 | C20 H21 F N4 O2 | COc1nccc(n.... |
6 | 2GHM | - | LIC | C24 H28 Cl N5 O3 | C[C@@H](C(.... |
7 | 1W84 | ic50 = 35 uM | L12 | C15 H14 N2 | c1ccc2c(c1.... |
8 | 6M95 | ic50 = 140 nM | J8S | C21 H25 N O2 S | COc1cc(ccc.... |
9 | 4EH5 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
10 | 2BAK | Kd = 37 nM | AQZ | C32 H37 N7 O4 | Cc1ccc(cc1.... |
11 | 3HV6 | ic50 = 5500 nM | R39 | C27 H35 N5 O3 | Cc1ccc(cc1.... |
12 | 3HP2 | - | P36 | C19 H16 Br N O2 | c1ccc(cc1).... |
13 | 6M9L | ic50 = 29 nM | J9G | C19 H14 F2 N4 O | c1ccc(cc1).... |
14 | 1WBO | ic50 = 1 mM | 2CH | C6 H5 Cl O | c1ccc(c(c1.... |
15 | 4KIQ | ic50 = 23 nM | 1RA | C23 H23 N3 O4 | CCOC(=O)n1.... |
16 | 3GC7 | ic50 = 0.4 nM | B45 | C28 H27 Cl3 F N3 O | CC(C)N1CCC.... |
17 | 4EH6 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
18 | 5MTX | Kd = 17.7 nM | FJI | C34 H31 F N4 O5 | c1ccc(cc1).... |
19 | 2ZB0 | Ki = 0.24 uM | GK3 | C24 H18 N4 O2 | Cc1ccc(cc1.... |
20 | 2GTM | ic50 = 542 nM | LID | C19 H15 Cl F2 N6 | CCn1c2c(cn.... |
21 | 5N66 | - | B96 | C31 H37 N5 O3 | Cc1ccc(cc1.... |
22 | 2YIX | Kd = 3.3 nM | YIX | C19 H23 N5 O S | CCNC(=O)NC.... |
23 | 3OCG | ic50 = 3 nM | OCG | C21 H18 N6 O3 | Cc1ccc(cc1.... |
24 | 1BL7 | - | SB4 | C18 H19 F N6 | c1cc(ccc1c.... |
25 | 3P7C | ic50 = 0.022 uM | P7C | C25 H33 Cl2 N5 O3 S | CC(C)(C)c1.... |
26 | 5TBE | Kd = 4.4 nM | 78L | C33 H30 F2 N4 O4 S | c1cc(sc1)C.... |
27 | 4KIP | ic50 = 7 nM | 1R9 | C21 H18 Cl N3 O2 S | Cc1ccc(cc1.... |
28 | 2EWA | - | SB2 | C21 H16 F N3 O S | C[S@](=O)c.... |
29 | 2GHL | - | LIB | C23 H26 Cl N5 O3 | C[C@@H](C(.... |
30 | 1ZZ2 | ic50 = 6 uM | B11 | C24 H26 F N3 O4 S | c1ccc(c(c1.... |
31 | 3ZSI | - | 52P | C19 H9 Cl2 F2 N3 O S | c1cc(c(c(c.... |
32 | 2YIW | - | YIW | C30 H33 N7 O S | CC(C)c1nnc.... |
33 | 5WJJ | ic50 = 5.4 nM | AQY | C25 H19 F N6 O2 | Cc1cc(ccc1.... |
34 | 1A9U | - | SB2 | C21 H16 F N3 O S | C[S@](=O)c.... |
35 | 1M7Q | ic50 = 2.6 nM | DQO | C24 H20 Cl2 F2 N4 O | c1cc(c(c(c.... |
36 | 5MTY | Kd = 1.3 nM | HB9 | C29 H23 F2 N3 O4 S | c1cc(sc1)C.... |
37 | 6HWU | ic50 = 54.7 nM | GE5 | C31 H26 F N5 O3 S | COc1ccc(c(.... |
38 | 4EH7 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
39 | 1YQJ | ic50 = 7.3 nM | 6NP | C30 H27 N5 | c1ccc(cc1).... |
40 | 4EH3 | - | NAR | C15 H12 O5 | c1cc(ccc1[.... |
41 | 4AA5 | ic50 = 6.7 nM | NQB | C24 H27 N5 O2 | Cc1ccc(cc1.... |
42 | 1OVE | ic50 = 0.74 nM | 358 | C26 H22 Cl2 F2 N2 O | c1cc(c(c(c.... |
43 | 3UVP | ic50 = 0.035 uM | 048 | C24 H21 F N2 O2 | c1ccc(cc1).... |
44 | 5N67 | - | 8ON | C28 H30 N6 O | CC(=O)N1CC.... |
45 | 3NNV | ic50 = 27 nM | 437 | C25 H26 N4 O2 | CC(C)(C)c1.... |
46 | 3CTQ | ic50 = 40 nM | 337 | C30 H34 N6 O5 S | Cc1ccc(cc1.... |
47 | 3IW7 | - | IPK | C26 H26 N4 O S | c1ccc(cc1).... |
48 | 3ITZ | ic50 = 1.4 nM | P66 | C21 H15 Cl F2 N6 O | c1cc(c(c(c.... |
49 | 2ZB1 | Ki = 0.48 uM | GK4 | C21 H21 N3 O2 | Cc1ccc(cc1.... |
50 | 3HV5 | ic50 = 150 nM | R24 | C30 H29 N7 O3 | Cc1ccc(cc1.... |
51 | 1WBW | ic50 = 44 uM | LI4 | C16 H14 N2 O | c1ccc2c(c1.... |
52 | 3P79 | ic50 = 2.3 uM | P79 | C24 H29 N5 O4 S | CC(C)(C)c1.... |
53 | 3HV7 | ic50 = 90 nM | 1AU | C24 H25 N5 O | CC(C)(C)c1.... |
54 | 3GFE | ic50 = 3.2 nM | P37 | C24 H21 F2 N5 O2 | Cc1ccc(cc1.... |
55 | 3ZYA | - | 2A8 | C21 H18 N2 O | c1ccc2c(c1.... |
56 | 2RG5 | ic50 = 3.1 nM | 279 | C19 H22 N6 O3 | CCNC(=O)c1.... |
57 | 3L8X | ic50 = 10 nM | N4D | C20 H18 N6 O | Cc1ccc(cc1.... |
58 | 5OMH | - | 9Y5 | C16 H12 Cl N3 O2 S | Cc1c2c(n(n.... |
59 | 3GCS | Kd = 56 nM | BAX | C21 H16 Cl F3 N4 O3 | CNC(=O)c1c.... |
60 | 6OHD | ic50 = 0.42 nM | MKP | C21 H21 N5 O3 | Cc1ccc(cc1.... |
61 | 3ZS5 | - | SB2 | C21 H16 F N3 O S | C[S@](=O)c.... |
62 | 3D83 | Ki = 4.4 nM | GK6 | C28 H30 N4 O3 | Cc1ccc(cc1.... |
63 | 1YW2 | ic50 = 141 nM | PGJ | C22 H18 F N3 O5 | CCOC[N@]1C.... |
64 | 1W82 | ic50 = 196 nM | L10 | C20 H21 Cl N4 O | CC(C)(C)C1.... |
65 | 3ZSG | - | T75 | C24 H21 N3 O S | CCc1nc(c(s.... |
66 | 5TCO | Kd = 3.14 nM | 79Q | C35 H33 F N4 O4 | c1ccc(cc1).... |
67 | 6HWT | - | GXH | C31 H28 F N5 O3 S | COc1ccc(c(.... |
68 | 4EH8 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
69 | 3GCP | Kd = 15 nM | SB2 | C21 H16 F N3 O S | C[S@](=O)c.... |
70 | 3HLL | Ki = 0.0058 uM | I45 | C22 H19 Br F2 N2 O3 | Cc1ccc(cc1.... |
71 | 1ZZL | ic50 = 5 nM | TZY | C18 H15 F N4 O | CC(C)c1nnc.... |
72 | 2RG6 | ic50 = 2.2 nM | 287 | C25 H26 N6 O3 | Cc1ccc(cc1.... |
73 | 3MPT | ic50 = 0.25 uM | 1GK | C18 H16 N2 O3 | Cc1ccccc1C.... |
74 | 5OMG | - | 9Y8 | C16 H12 F N3 O2 S | CN1c2c([nH.... |
75 | 1BL6 | - | SB6 | C18 H16 F N3 | c1cc(ccc1c.... |
76 | 3NNW | ic50 = 9 nM | EDD | C22 H23 Cl2 N5 O2 | CC(C)(C)C1.... |
77 | 3GI3 | Kd < 1.8 nM | B10 | C33 H39 N5 O5 S | CC(C)(C)c1.... |
78 | 3K3J | - | I46 | C14 H9 F2 N3 | c1cc(ccc1c.... |
79 | 3HEC | ic50 = 70 uM | STI | C29 H31 N7 O | Cc1ccc(cc1.... |
80 | 1IAN | - | D13 | C21 H16 I N3 O S | C[S@@](=O).... |
81 | 3FC1 | - | 52P | C19 H9 Cl2 F2 N3 O S | c1cc(c(c(c.... |
82 | 3MVM | ic50 = 13 nM | 39P | C22 H23 N7 O3 | CCCNC(=O)c.... |
83 | 3NNU | ic50 = 48 nM | EDB | C22 H17 Cl2 N5 O2 S | c1cc(cc(c1.... |
84 | 1W7H | ic50 = 1 mM | 3IP | C12 H12 N2 O | c1ccc(cc1).... |
85 | 3U8W | ic50 = 1 nM | 09J | C24 H21 Cl F N5 O2 | CCN1C(=O)C.... |
86 | 1WBS | ic50 = 0.63 uM | LI2 | C26 H25 F N4 O2 | c1cc2c(cc1.... |
87 | 4E6C | Kd ~ 15 uM | 0O8 | C25 H53 N O4 P | CCCCCCCCCC.... |
88 | 5N68 | - | 8OK | C26 H27 N5 O | c1ccc(cc1).... |
89 | 1WBV | ic50 = 162 uM | LI3 | C19 H18 F N3 O2 | c1cc2c(cc[.... |
90 | 4EH2 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
91 | 3HA8 | - | 5JZ | C36 H38 N8 O5 | CCOc1nc(nc.... |
92 | 3HEG | ic50 = 0.057 uM | BAX | C21 H16 Cl F3 N4 O3 | CNC(=O)c1c.... |
93 | 2ZAZ | Ki = 0.4 uM | GK1 | C20 H15 N3 O2 S | Cc1ccc(cc1.... |
94 | 3HP5 | - | I46 | C14 H9 F2 N3 | c1cc(ccc1c.... |
95 | 5ML5 | ic50 = 10 nM | 1VI | C26 H25 F N4 O3 S | COc1ccc(c(.... |
96 | 4DLI | Kd = 2.4 uM | IRG | C17 H16 N4 | c1ccc(cc1).... |
97 | 3P78 | ic50 = 0.11 uM | P78 | C24 H27 N3 O4 S2 | CC(C)(C)c1.... |
98 | 4EH9 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
99 | 1YWR | ic50 = 32 nM | LI9 | C27 H29 F N6 O | C[C@@H](c1.... |
100 | 3IW5 | Kd = 0.839 uM | DF3 | C28 H24 F3 N3 O4 S | c1ccc2c(c1.... |
101 | 3HV3 | ic50 = 900 nM | R49 | C30 H31 N7 O | Cc1cccc(c1.... |
102 | 6HWV | ic50 = 115 nM | GEW | C32 H28 F2 N6 O3 | Cn1c(c(nc1.... |
103 | 4A9Y | - | AQZ | C32 H37 N7 O4 | Cc1ccc(cc1.... |
104 | 3GCU | - | R48 | C29 H30 N8 O | Cc1ccc(cc1.... |
105 | 1OUY | ic50 = 4.3 nM | 094 | C24 H18 Cl2 F2 N4 O S | c1cc(c(c(c.... |
106 | 3D7Z | Ki = 12 nM | GK5 | C22 H24 N2 O2 | Cc1ccc(cc1.... |
107 | 2YIS | - | YIS | C35 H34 Cl N7 O3 S2 | CC(C)(C)c1.... |
108 | 1OUK | ic50 = 0.13 nM | 084 | C28 H29 F3 N6 | C[C@@H](c1.... |
109 | 3BV2 | Ki = 0.44 nM | P38 | C33 H32 N8 O3 | Cc1ccc(cc1.... |
110 | 4R3C | - | GG5 | C14 H10 F N3 | c1cc(ccc1c.... |
111 | 4L8M | ic50 = 0.001 uM | F46 | C33 H30 F N3 O5 | c1ccc(cc1).... |
112 | 4E6A | - | 0O9 | C32 H65 O10 P | CCCCCCCCCC.... |
113 | 1WBN | ic50 = 0.35 uM | L09 | C20 H22 Cl N5 O2 | CC(C)(C)c1.... |
114 | 2QD9 | ic50 = 13 nM | LGF | C27 H24 F2 N6 O5 | COc1c(cc2c.... |
115 | 3HUC | Kd = 1030 nM | G97 | C20 H16 N6 O | C=CC(=O)Nc.... |
116 | 3HL7 | Ki = 0.023 uM | I47 | C20 H20 Cl N5 O2 | c1cc(ccc1c.... |
117 | 4EHV | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
118 | 2GTN | ic50 = 4 nM | LIE | C20 H16 F3 N5 O | CC(C)n1c2c.... |
119 | 3HRB | ic50 = 21 nM | I39 | C19 H14 F2 N2 O2 | Cc1ccccc1c.... |
120 | 3BX5 | ic50 = 1.5 nM | 304 | C17 H22 N4 O2 S | CC[C@@H](C.... |
121 | 3HVC | ic50 = 600 nM | GG5 | C14 H10 F N3 | c1cc(ccc1c.... |
122 | 2GFS | ic50 = 0.7 uM | PQB | C19 H18 F N3 O4 | c1cc(cc(c1.... |
123 | 5N63 | - | 8OW | C21 H17 F N4 | c1ccc(cc1).... |
124 | 2NPQ | Kd = 3.08 uM | BOG | C14 H28 O6 | CCCCCCCCO[.... |
125 | 3IW6 | Kd = 3.29 uM | PP0 | C23 H31 N3 O3 | CCn1c(c(c(.... |
126 | 3S4Q | ic50 = 4 nM | NK0 | C25 H23 N5 O2 | Cc1ccc(cc1.... |
127 | 2BAJ | Kd = 4 nM | 1PP | C20 H20 Cl2 N4 O | CC(C)(C)c1.... |
128 | 3ROC | - | 29B | C14 H10 F N3 | c1cc(ccc1c.... |
129 | 3NWW | ic50 = 7 nM | 3NW | C24 H34 N8 O S | CCNC(=O)NC.... |
130 | 1W83 | ic50 = 0.065 uM | L11 | C23 H25 Cl F N3 O3 | c1cc(cnc1).... |
131 | 3ZSH | - | 469 | C27 H30 Cl F N4 O3 | C[C@@H]1C[.... |
132 | 3IPH | Ki = 0.0000251 mM | G11 | C21 H23 N3 O2 | Cc1ccc(cc1.... |
133 | 5MZ3 | ic50 = 0.00021 uM | 8EN | C24 H19 F3 N4 O2 | Cc1ccc(cc1.... |
134 | 3P7B | ic50 = 0.018 uM | P7B | C25 H28 N4 O3 S | CC(C)(C)c1.... |
135 | 3GCQ | Kd = 342 nM | 1BU | C29 H30 N8 O | Cc1cccc(c1.... |
136 | 4F9Y | Ki = 184 nM | LM3 | C21 H18 N4 | CN(C)c1cc(.... |
137 | 2BAL | Kd = 490 nM | PQA | C21 H21 F N4 O2 | c1cc(cc(c1.... |
138 | 3HUB | Kd = 8.2 nM | 469 | C27 H30 Cl F N4 O3 | C[C@@H]1C[.... |
139 | 4F9W | Ki = 114 nM | LM4 | C21 H18 N4 | CN(C)c1cc(.... |
140 | 3P5K | ic50 = 0.076 uM | P5K | C24 H27 N3 O4 S2 | CC(C)(C)c1.... |
141 | 2I0H | ic50 = 9 nM | 222 | C27 H19 Cl2 F N4 O3 | c1ccc2c(c1.... |
142 | 1ZYJ | ic50 = 1.5 uM | BI5 | C19 H16 N2 O2 | c1ccc(cc1).... |
143 | 3K3I | - | JZJ | C18 H16 Br N3 | c1ccc2c(c1.... |
144 | 1WBT | ic50 = 0.34 uM | WBT | C26 H25 F N4 O2 | c1cc(cc2c1.... |
145 | 1BMK | - | SB5 | C17 H16 F N5 | c1cc(ccc1c.... |
146 | 3E92 | Ki = 10 nM | G6A | C21 H21 N3 O2 | Cc1ccc(cc1.... |
147 | 3P7A | ic50 = 0.52 uM | P7A | C23 H27 N3 O3 S2 | CC(C)(C)c1.... |
148 | 6ANL | ic50 = 240 nM | T75 | C24 H21 N3 O S | CCc1nc(c(s.... |
149 | 3NNX | ic50 = 11 nM | EDD | C22 H23 Cl2 N5 O2 | CC(C)(C)C1.... |
150 | 4EH4 | - | IRG | C17 H16 N4 | c1ccc(cc1).... |
151 | 1KV1 | Kd = 1.16 uM | BMU | C15 H19 Cl N4 O | CC(C)(C)c1.... |
152 | 3KF7 | ic50 = 40 nM | L9G | C22 H18 F2 N4 O | Cc1ccc(cc1.... |
153 | 4KIN | ic50 = 4.8 nM | 1M8 | C22 H19 Cl N2 O2 S | Cc1ccc(cc1.... |
154 | 4AA4 | ic50 = 9 nM | QC0 | C25 H25 N5 O3 | Cc1ccc(cc1.... |
155 | 5XYY | ic50 = 9.221 uM | P0F | C15 H12 Cl F N4 O | c1cc(cc(c1.... |
156 | 3E93 | Ki = 1.4 nM | 19B | C30 H32 N4 O3 | Cc1ccc(cc1.... |
157 | 4AAC | ic50 = 16 nM | AAV | C24 H24 N6 O3 | Cc1ccc(cc1.... |
158 | 4AA0 | ic50 = 35 nM | AA0 | C30 H33 N7 O3 | Cc1ccc(cc1.... |
159 | 1OZ1 | ic50 = 6.5 nM | FPH | C18 H12 F N3 O | c1cc2c(c(c.... |
160 | 5N64 | - | 8OH | C19 H16 N4 S | c1ccc(cc1).... |
161 | 3IW8 | Kd = 13.4 uM | HIZ | C19 H18 Cl F N4 O2 S | c1ccc(cc1).... |
162 | 3GC8 | - | B45 | C28 H27 Cl3 F N3 O | CC(C)N1CCC.... |
163 | 3GC9 | - | B45 | C28 H27 Cl3 F N3 O | CC(C)N1CCC.... |
164 | 4EYM | - | 0RX | C21 H20 N4 O3 | c1cc(ccc1N.... |
165 | 5EKO | ic50 = 15785 nM | N17 | C22 H18 N4 O2 | Cc1cn(cn1).... |
166 | 4EYJ | - | N61 | C20 H23 N5 O2 | CC(C)(C)c1.... |
167 | 1CM8 | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 7 families. | |||||
1 | 6GDM | - | F3Z | C33 H33 N9 O2 | c1cnc(nc1).... |
2 | 4XP3 | - | DX4 | C5 H5 N5 S | c1[nH]c2c(.... |
3 | 6QAQ | - | HVQ | C5 H8 N S | c1cscc1C[N.... |
4 | 3GCV | Kd = 74 nM | SS6 | C29 H30 N8 O | Cc1cccc(c1.... |
5 | 3L8S | Kd = 99 nM | BFF | C20 H24 Br F2 N5 O3 S | c1c(cc(c(c.... |
6 | 3RIN | ic50 = 1.3 nM | I2O | C23 H24 N2 O2 | Cc1ccc(cc1.... |
7 | 5N65 | - | 8OT | C20 H18 N4 S | c1ccc(cc1).... |
8 | 4H3B | Kd = 17.2 uM | VAL VAL ARG PRO GLY SER LEU ASP LEU PRO | n/a | n/a |
9 | 4ZSL | - | 4QZ | C17 H17 Cl N6 O | C[C@@H](c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BFF | 1 | 1 |
This union binding pocket(no: 1) in the query (biounit: 1ouk.bio1) has 90 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6AC9 | ANP | 11.2022 |
2 | 6HP9 | GKB | 26.0317 |
3 | 3C1X | CKK | 27.0492 |
4 | 5MJA | 7O3 | 30.1639 |
5 | 5MJA | 7O3 | 30.1639 |
6 | 2Y6O | 1N1 | 31.6151 |
7 | 2A19 | ANP | 35.2113 |
8 | 6A1G | 9OL | 36.1111 |
9 | 6A1G | 9OL | 36.1111 |
10 | 2WEL | K88 | 40.367 |
11 | 6FYL | 3NG | 42.4242 |
12 | 6P5S | 3NG | 42.623 |
13 | 3ZRM | ZRM | 44.8087 |
14 | 4NM5 | ADP | 45.3581 |
15 | 4NM5 | ADP | 45.3581 |
16 | 6FYV | 3NG | 45.4006 |
17 | 1O9U | ADZ | 47.7143 |