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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 41 families. | |||||
1 | 1L2S | Ki = 26 uM | STC | C11 H8 Cl N O4 S2 | c1cc(ccc1N.... |
2 | 4OLD | - | 2UZ | C7 H10 N2 O4 S | C1C=C(NC(S.... |
3 | 4JXW | Ki = 19 uM | 1MW | C15 H15 N O6 S2 | c1cc(ccc1C.... |
4 | 4KZ8 | Ki = 1.6 mM | 1U6 | C8 H12 N2 O2 S | CCN1C(=O)C.... |
5 | 2HDU | Ki = 5 mM | F12 | C7 H7 N O3 S | CC(=O)Nc1c.... |
6 | 1KVL | - | KCP | C14 H16 N2 O5 S2 | CC1=C(N[C@.... |
7 | 1PI5 | Ki = 17 nM | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
8 | 2R9W | Ki = 8 uM | 23C | C22 H15 N O6 | c1ccc2c(c1.... |
9 | 2PU2 | Ki = 37 uM | DK2 | C18 H13 N O7 | c1cc(ccc1C.... |
10 | 1XGJ | Ki = 1 uM | HTC | C12 H9 N O7 S2 | c1cc(c(cc1.... |
11 | 1PI4 | Ki = 37 nM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
12 | 1XGI | Ki = 14 uM | NST | C11 H8 N2 O6 S2 | c1cc(cc(c1.... |
13 | 3GV9 | Ki = 7.5 mM | GV9 | C7 H7 N O3 S | CC(=O)Nc1c.... |
14 | 1O07 | - | MXG | C24 H36 N6 O9 S | C[C@@H](C(.... |
15 | 3GTC | Ki = 4.5 mM | GTC | C9 H13 N3 O2 S | C1CC[C@H](.... |
16 | 4KZ3 | Ki = 1.7 mM | 1U1 | C5 H4 Cl N O4 S2 | c1c(c(sc1C.... |
17 | 4KZ7 | Ki = 3.2 mM | 1U5 | C10 H14 O4 | C[C@]12CC[.... |
18 | 2HDR | Ki = 19 mM | 4A3 | C7 H7 N O3 | c1cc(c(cc1.... |
19 | 1LL9 | - | AXL | C16 H21 N3 O5 S | CC1([C@@H].... |
20 | 4JXS | Ki = 18 uM | 18U | C13 H11 N O6 S2 | c1cc(ccc1C.... |
21 | 2R9X | Ki = 14 uM | WH6 | C23 H17 N O6 | c1ccc2c(c1.... |
22 | 4KZ4 | Ki = 0.07 mM | 4A1 | C10 H13 N O4 S | CCCS(=O)(=.... |
23 | 6T5Y | ic50 = 7.6 uM | C8V | C13 H23 N5 O7 S | C1C[C@H](C.... |
24 | 4KZB | Ki = 1.3 mM | NZ3 | C10 H13 N O4 S | C[C@H](C(=.... |
25 | 1L0G | - | GLC FRU | n/a | n/a |
26 | 1MY8 | Ki = 0.035 uM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
27 | 2HDS | Ki = 10 mM | 4MB | C8 H9 N O4 S | CS(=O)(=O).... |
28 | 4OKP | - | 2V0 | C8 H12 N2 O4 S | CC1=C(N[C@.... |
29 | 3GRJ | Ki = 1 mM | G14 | C10 H8 N2 O2 | c1ccc(cc1).... |
30 | 4KZ5 | Ki < 10 mM | 1U3 | C13 H11 Cl N2 O4 | Cc1c(c(no1.... |
31 | 3GVB | Ki = 2.6 mM | 3GV | C11 H11 N O4 | c1ccc(c(c1.... |
32 | 4KZ9 | - | 1U7 | C15 H21 N O | c1ccc(cc1).... |
33 | 3GR2 | Ki = 3 mM | GF4 | C7 H10 N6 O | CCC1=C(NN(.... |
34 | 3GSG | Ki = 2 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
35 | 6TPM | ic50 = 6.61 uM | MK7 | C12 H22 N4 O6 S | C1C[C@H](N.... |
36 | 4JXV | Ki = 31 uM | 1MU | C14 H13 N O6 S2 | c1cc(ccc1C.... |
37 | 2HDQ | Ki = 40 mM | C21 | C5 H4 O2 S | c1cc(sc1)C.... |
38 | 4KZ6 | Ki = 0.8 mM | ZB6 | C10 H17 N O3 S | C[C@@H]1CC.... |
39 | 3GQZ | Ki = 6.7 mM | GF7 | C13 H13 N O4 | CC(=O)c1cc.... |
40 | 5JOC | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
41 | 4KZA | Ki = 0.2 mM | NZ9 | C8 H9 N O4 S2 | c1csc(c1S(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 23 families. | |||||
1 | 1L2S | Ki = 26 uM | STC | C11 H8 Cl N O4 S2 | c1cc(ccc1N.... |
2 | 4OLD | - | 2UZ | C7 H10 N2 O4 S | C1C=C(NC(S.... |
3 | 4JXW | Ki = 19 uM | 1MW | C15 H15 N O6 S2 | c1cc(ccc1C.... |
4 | 4KZ8 | Ki = 1.6 mM | 1U6 | C8 H12 N2 O2 S | CCN1C(=O)C.... |
5 | 2HDU | Ki = 5 mM | F12 | C7 H7 N O3 S | CC(=O)Nc1c.... |
6 | 1KVL | - | KCP | C14 H16 N2 O5 S2 | CC1=C(N[C@.... |
7 | 1PI5 | Ki = 17 nM | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
8 | 2R9W | Ki = 8 uM | 23C | C22 H15 N O6 | c1ccc2c(c1.... |
9 | 2PU2 | Ki = 37 uM | DK2 | C18 H13 N O7 | c1cc(ccc1C.... |
10 | 1XGJ | Ki = 1 uM | HTC | C12 H9 N O7 S2 | c1cc(c(cc1.... |
11 | 1PI4 | Ki = 37 nM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
12 | 1XGI | Ki = 14 uM | NST | C11 H8 N2 O6 S2 | c1cc(cc(c1.... |
13 | 3GV9 | Ki = 7.5 mM | GV9 | C7 H7 N O3 S | CC(=O)Nc1c.... |
14 | 1O07 | - | MXG | C24 H36 N6 O9 S | C[C@@H](C(.... |
15 | 3GTC | Ki = 4.5 mM | GTC | C9 H13 N3 O2 S | C1CC[C@H](.... |
16 | 4KZ3 | Ki = 1.7 mM | 1U1 | C5 H4 Cl N O4 S2 | c1c(c(sc1C.... |
17 | 4KZ7 | Ki = 3.2 mM | 1U5 | C10 H14 O4 | C[C@]12CC[.... |
18 | 2HDR | Ki = 19 mM | 4A3 | C7 H7 N O3 | c1cc(c(cc1.... |
19 | 1LL9 | - | AXL | C16 H21 N3 O5 S | CC1([C@@H].... |
20 | 4JXS | Ki = 18 uM | 18U | C13 H11 N O6 S2 | c1cc(ccc1C.... |
21 | 2R9X | Ki = 14 uM | WH6 | C23 H17 N O6 | c1ccc2c(c1.... |
22 | 4KZ4 | Ki = 0.07 mM | 4A1 | C10 H13 N O4 S | CCCS(=O)(=.... |
23 | 6T5Y | ic50 = 7.6 uM | C8V | C13 H23 N5 O7 S | C1C[C@H](C.... |
24 | 4KZB | Ki = 1.3 mM | NZ3 | C10 H13 N O4 S | C[C@H](C(=.... |
25 | 1L0G | - | GLC FRU | n/a | n/a |
26 | 1MY8 | Ki = 0.035 uM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
27 | 2HDS | Ki = 10 mM | 4MB | C8 H9 N O4 S | CS(=O)(=O).... |
28 | 4OKP | - | 2V0 | C8 H12 N2 O4 S | CC1=C(N[C@.... |
29 | 3GRJ | Ki = 1 mM | G14 | C10 H8 N2 O2 | c1ccc(cc1).... |
30 | 4KZ5 | Ki < 10 mM | 1U3 | C13 H11 Cl N2 O4 | Cc1c(c(no1.... |
31 | 3GVB | Ki = 2.6 mM | 3GV | C11 H11 N O4 | c1ccc(c(c1.... |
32 | 4KZ9 | - | 1U7 | C15 H21 N O | c1ccc(cc1).... |
33 | 3GR2 | Ki = 3 mM | GF4 | C7 H10 N6 O | CCC1=C(NN(.... |
34 | 3GSG | Ki = 2 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
35 | 6TPM | ic50 = 6.61 uM | MK7 | C12 H22 N4 O6 S | C1C[C@H](N.... |
36 | 4JXV | Ki = 31 uM | 1MU | C14 H13 N O6 S2 | c1cc(ccc1C.... |
37 | 2HDQ | Ki = 40 mM | C21 | C5 H4 O2 S | c1cc(sc1)C.... |
38 | 4KZ6 | Ki = 0.8 mM | ZB6 | C10 H17 N O3 S | C[C@@H]1CC.... |
39 | 3GQZ | Ki = 6.7 mM | GF7 | C13 H13 N O4 | CC(=O)c1cc.... |
40 | 5JOC | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
41 | 4KZA | Ki = 0.2 mM | NZ9 | C8 H9 N O4 S2 | c1csc(c1S(.... |
42 | 6PWM | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
43 | 6PWL | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
44 | 6KA5 | - | 1S7 | C15 H16 N2 O5 S2 | CO[C@@](C=.... |
45 | 5K1F | Ki = 16.2 uM | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
46 | 5K1D | Ki = 20.8 uM | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GTC | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | AIN | 0.9201 |
2 | S3B | 0.9167 |
3 | 60Q | 0.9163 |
4 | 61O | 0.9129 |
5 | DNB | 0.9106 |
6 | M72 | 0.9073 |
7 | B2Y | 0.9062 |
8 | 52C | 0.9042 |
9 | FLC | 0.9032 |
10 | HA7 | 0.9032 |
11 | F69 | 0.9029 |
12 | 87L | 0.9024 |
13 | B5D | 0.9021 |
14 | BZS | 0.9013 |
15 | 2CZ | 0.8996 |
16 | AVI | 0.8985 |
17 | PRZ | 0.8973 |
18 | SQP | 0.8972 |
19 | LT8 | 0.8969 |
20 | HHT | 0.8965 |
21 | Z5P | 0.8958 |
22 | BPS | 0.8941 |
23 | AVJ | 0.8939 |
24 | MCO | 0.8934 |
25 | SKM | 0.8932 |
26 | 97T | 0.8927 |
27 | MOK | 0.8926 |
28 | URC | 0.8922 |
29 | QM1 | 0.8921 |
30 | 6XI | 0.8917 |
31 | AP4 | 0.8910 |
32 | J9Q | 0.8909 |
33 | NZ2 | 0.8908 |
34 | SR4 | 0.8907 |
35 | CCB | 0.8901 |
36 | ZOL | 0.8898 |
37 | PH2 | 0.8894 |
38 | CIT | 0.8891 |
39 | 49N | 0.8890 |
40 | 49O | 0.8886 |
41 | N2Z | 0.8885 |
42 | OBP | 0.8881 |
43 | CTN | 0.8878 |
44 | TH4 | 0.8873 |
45 | 1A7 | 0.8871 |
46 | GLY ASP | 0.8871 |
47 | 7UZ | 0.8868 |
48 | T2D | 0.8861 |
49 | NZ3 | 0.8859 |
50 | QX4 | 0.8857 |
51 | S2T | 0.8856 |
52 | Q71 | 0.8855 |
53 | U2Z | 0.8854 |
54 | XQB | 0.8849 |
55 | KJM | 0.8839 |
56 | QIC | 0.8822 |
57 | QBS | 0.8820 |
58 | 3CR | 0.8819 |
59 | 1WC | 0.8815 |
60 | DQU | 0.8810 |
61 | CH9 | 0.8809 |
62 | HHR | 0.8806 |
63 | NDH | 0.8804 |
64 | DHK | 0.8802 |
65 | 8WO | 0.8798 |
66 | NI9 | 0.8798 |
67 | ONR | 0.8796 |
68 | MPK | 0.8796 |
69 | ICT | 0.8796 |
70 | 20J | 0.8791 |
71 | V6F | 0.8791 |
72 | FDR | 0.8788 |
73 | 0GY | 0.8782 |
74 | 7QS | 0.8782 |
75 | OCZ | 0.8782 |
76 | 4V6 | 0.8776 |
77 | 256 | 0.8776 |
78 | 289 | 0.8772 |
79 | TWO | 0.8771 |
80 | 7Q1 | 0.8771 |
81 | 0F9 | 0.8769 |
82 | AVO | 0.8766 |
83 | CTL | 0.8766 |
84 | B62 | 0.8764 |
85 | PJW | 0.8761 |
86 | BPY | 0.8761 |
87 | GL4 | 0.8761 |
88 | 4ME | 0.8756 |
89 | 44V | 0.8755 |
90 | RIS | 0.8746 |
91 | WOE | 0.8745 |
92 | 2BQ | 0.8744 |
93 | XQK | 0.8743 |
94 | KYA | 0.8741 |
95 | 44W | 0.8740 |
96 | NCD | 0.8739 |
97 | XHP | 0.8737 |
98 | 091 | 0.8732 |
99 | KDO | 0.8728 |
100 | DHZ | 0.8727 |
101 | ZB6 | 0.8724 |
102 | HJ7 | 0.8724 |
103 | 2F6 | 0.8721 |
104 | CK2 | 0.8713 |
105 | APG | 0.8713 |
106 | 8MO | 0.8711 |
107 | DNA | 0.8709 |
108 | 787 | 0.8707 |
109 | NCT | 0.8706 |
110 | SER THR | 0.8706 |
111 | UFO | 0.8703 |
112 | 5VL | 0.8703 |
113 | F6P | 0.8701 |
114 | Q77 | 0.8698 |
115 | JAA | 0.8690 |
116 | GLS | 0.8686 |
117 | GDE | 0.8683 |
118 | 46P | 0.8676 |
119 | TRC | 0.8676 |
120 | 4P0 | 0.8674 |
121 | A7K | 0.8664 |
122 | 791 | 0.8664 |
123 | JF2 | 0.8664 |
124 | GLY PRO | 0.8662 |
125 | TT4 | 0.8661 |
126 | 0UT | 0.8660 |
127 | 9UL | 0.8656 |
128 | 8NX | 0.8655 |
129 | ALA PRO | 0.8653 |
130 | 6ME | 0.8653 |
131 | ACE PHE | 0.8653 |
132 | C9E | 0.8650 |
133 | F34 | 0.8648 |
134 | GBN | 0.8646 |
135 | 2AL | 0.8644 |
136 | JRB | 0.8643 |
137 | OMD | 0.8634 |
138 | 5VJ | 0.8633 |
139 | URI | 0.8632 |
140 | ESI | 0.8631 |
141 | SQ7 | 0.8631 |
142 | HHS | 0.8630 |
143 | 9X5 | 0.8629 |
144 | 6W6 | 0.8629 |
145 | 2C0 | 0.8625 |
146 | NSG | 0.8623 |
147 | 293 | 0.8621 |
148 | VNL | 0.8620 |
149 | 9PL | 0.8620 |
150 | 89J | 0.8619 |
151 | QQQ | 0.8614 |
152 | A9O | 0.8614 |
153 | GNL | 0.8610 |
154 | CP6 | 0.8607 |
155 | 8WT | 0.8596 |
156 | K2Q | 0.8595 |
157 | BCK | 0.8589 |
158 | H5B | 0.8588 |
159 | MIF | 0.8586 |
160 | X11 | 0.8585 |
161 | ASC | 0.8584 |
162 | 5XR | 0.8577 |
163 | 6E8 | 0.8574 |
164 | MN9 | 0.8572 |
165 | CLU | 0.8571 |
166 | DUR | 0.8568 |
167 | 1Z8 | 0.8568 |
168 | 1AL | 0.8567 |
169 | DX3 | 0.8567 |
170 | AMQ | 0.8566 |
171 | JTH | 0.8557 |
172 | 7A3 | 0.8554 |
173 | KG1 | 0.8552 |
174 | GC3 | 0.8539 |
175 | KTW | 0.8528 |
176 | 3Y7 | 0.8528 |
177 | 9FQ | 0.8527 |
178 | S2P | 0.8521 |
179 | DYT | 0.8516 |
180 | 75K | 0.8508 |
This union binding pocket(no: 1) in the query (biounit: 1pi5.bio2) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1pi5.bio2) has 35 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 1pi5.bio1) has 46 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |