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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 17 families. | |||||
1 | 6F9U | - | D0W | C25 H33 N3 O10 | CC(=O)N[C@.... |
2 | 1UZF | - | MCO | C9 H15 N O3 S | C[C@H](CS).... |
3 | 3BKK | Ki = 0.83 uM | KAF | C28 H30 N2 O6 | c1ccc(cc1).... |
4 | 1O8A | - | NXA | C4 H7 N O4 | C[C@@H](C(.... |
5 | 2XY9 | Ki = 0.65 nM | 3ES | C38 H38 N3 O9 P | c1ccc(cc1).... |
6 | 3L3N | - | LSW | C27 H34 N4 O5 | c1ccc(cc1).... |
7 | 1UZE | - | EAL | C18 H24 N2 O5 | C[C@@H](C(.... |
8 | 6H5W | - | FT8 | C19 H24 N2 O4 S2 | c1ccc(cc1).... |
9 | 4BZR | - | K26 | C25 H34 N3 O8 P | CC[C@H](C).... |
10 | 4APH | Ki = 4 uM | ASP ARG VAL TYR ILE HIS PRO PHE | n/a | n/a |
11 | 2YDM | ic50 = 36.4 nM | SLC | C9 H13 N O3 Se | C=C(C[SeH].... |
12 | 1O86 | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
13 | 6F9T | - | D0Z | C26 H40 N4 O9 S | CS(=O)(=O).... |
14 | 3BKL | Ki = 0.679 uM | KAW | C30 H31 N3 O6 | c1ccc(cc1).... |
15 | 4CA5 | Ki = 0.41 nM | 3EF | C38 H38 N3 O9 P | c1ccc(cc1).... |
16 | 4C2P | - | X8Z | C9 H15 N O3 S | C[C@H](CS).... |
17 | 2OC2 | Ki = 3 nM | RX3 | C33 H36 N3 O7 P | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5AMB | - | MET VAL GLY GLY VAL VAL ILE ALA | n/a | n/a |
2 | 4CA6 | Ki = 180 nM | 3EF | C38 H38 N3 O9 P | c1ccc(cc1).... |
3 | 2XYD | Ki = 150 nM | 3ES | C38 H38 N3 O9 P | c1ccc(cc1).... |
4 | 6TT1 | - | 1IU | C19 H29 N8 O5 P | C[C@H](CP(.... |
5 | 4BZS | Ki = 75 nM | K26 | C25 H34 N3 O8 P | CC[C@H](C).... |
6 | 5AMA | - | ASP SER | n/a | n/a |
7 | 6F9R | Ki = 10.6 uM | D0W | C25 H33 N3 O10 | CC(=O)N[C@.... |
8 | 6H5X | - | FT8 | C19 H24 N2 O4 S2 | c1ccc(cc1).... |
9 | 4UFB | - | LYS PRO | n/a | n/a |
10 | 3NXQ | - | RX4 | C21 H31 N4 O8 P | C[C@H](C[P.... |
11 | 6F9V | Ki = 171.9 nM | D0Z | C26 H40 N4 O9 S | CS(=O)(=O).... |
12 | 5AM9 | - | GLU VAL | n/a | n/a |
13 | 6TT4 | - | FT8 | C19 H24 N2 O4 S2 | c1ccc(cc1).... |
14 | 5AM8 | - | PHE ARG HIS ASP SER GLY TYR | n/a | n/a |
15 | 6TT3 | - | BJ2 | C18 H28 N4 O8 | C[C@@H](C(.... |
16 | 4BXK | Ki = 11.21 nM | 1IU | C19 H29 N8 O5 P | C[C@H](CP(.... |
17 | 6EN6 | Ki = 11.45 nM | BJ2 | C18 H28 N4 O8 | C[C@@H](C(.... |
18 | 6EN5 | Ki = 11.45 nM | BJ2 | C18 H28 N4 O8 | C[C@@H](C(.... |
19 | 4UFA | - | SAC ASP | n/a | n/a |
20 | 3ZQZ | - | SLC | C9 H13 N O3 Se | C=C(C[SeH].... |
21 | 2X8Z | Ki = 11 nM | X8Z | C9 H15 N O3 S | C[C@H](CS).... |
22 | 2X97 | Ki = 2200 nM | RX4 | C21 H31 N4 O8 P | C[C@H](C[P.... |
23 | 2X93 | - | X93 | C22 H30 N2 O5 | C[C@@H](C(.... |
24 | 1J36 | Ki = 18 nM | LPR | C21 H31 N3 O5 | c1ccc(cc1).... |
25 | 2X96 | Ki = 94 uM | RX3 | C33 H36 N3 O7 P | c1ccc(cc1).... |
26 | 5A2R | - | MLT | C4 H6 O5 | C([C@H](C(.... |
27 | 4AA1 | Ki = 76 uM | ASP ARG VAL TYR ILE HIS PRO PHE | n/a | n/a |
28 | 2X90 | - | EAL | C18 H24 N2 O5 | C[C@@H](C(.... |
29 | 2X92 | - | X92 | C21 H28 N2 O5 | C[C@@H](C(.... |
30 | 1J37 | Ki = 1.1 nM | X8Z | C9 H15 N O3 S | C[C@H](CS).... |
31 | 4CA8 | Ki = 120 nM | 3ES | C38 H38 N3 O9 P | c1ccc(cc1).... |
32 | 2X8Y | - | FLC | C6 H5 O7 | C(C(=O)[O-.... |
33 | 2X94 | - | X94 | C17 H28 N2 O5 | CCC[C@@H](.... |
34 | 4CA7 | Ki = 24 nM | 3EF | C38 H38 N3 O9 P | c1ccc(cc1).... |
35 | 4ASQ | - | ARG PRO PRO GLY PHE SER PRO PHE ARG | n/a | n/a |
36 | 2XHM | - | K26 | C25 H34 N3 O8 P | CC[C@H](C).... |
37 | 2X95 | - | X95 | C27 H34 N4 O5 | c1ccc(cc1).... |
38 | 4ASR | - | ARG PRO PRO GLY PHE THR PRO PHE ARG | n/a | n/a |
39 | 2X91 | Ki = 180 nM | LPR | C21 H31 N3 O5 | c1ccc(cc1).... |
40 | 6F9U | - | D0W | C25 H33 N3 O10 | CC(=O)N[C@.... |
41 | 1UZF | - | MCO | C9 H15 N O3 S | C[C@H](CS).... |
42 | 3BKK | Ki = 0.83 uM | KAF | C28 H30 N2 O6 | c1ccc(cc1).... |
43 | 1O8A | - | NXA | C4 H7 N O4 | C[C@@H](C(.... |
44 | 2XY9 | Ki = 0.65 nM | 3ES | C38 H38 N3 O9 P | c1ccc(cc1).... |
45 | 3L3N | - | LSW | C27 H34 N4 O5 | c1ccc(cc1).... |
46 | 1UZE | - | EAL | C18 H24 N2 O5 | C[C@@H](C(.... |
47 | 6H5W | - | FT8 | C19 H24 N2 O4 S2 | c1ccc(cc1).... |
48 | 4BZR | - | K26 | C25 H34 N3 O8 P | CC[C@H](C).... |
49 | 4APH | Ki = 4 uM | ASP ARG VAL TYR ILE HIS PRO PHE | n/a | n/a |
50 | 2YDM | ic50 = 36.4 nM | SLC | C9 H13 N O3 Se | C=C(C[SeH].... |
51 | 1O86 | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
52 | 6F9T | - | D0Z | C26 H40 N4 O9 S | CS(=O)(=O).... |
53 | 3BKL | Ki = 0.679 uM | KAW | C30 H31 N3 O6 | c1ccc(cc1).... |
54 | 4CA5 | Ki = 0.41 nM | 3EF | C38 H38 N3 O9 P | c1ccc(cc1).... |
55 | 4C2P | - | X8Z | C9 H15 N O3 S | C[C@H](CS).... |
56 | 2OC2 | Ki = 3 nM | RX3 | C33 H36 N3 O7 P | c1ccc(cc1).... |
57 | 6S1Z | ic50 = 1.5 nM | KS8 | C23 H34 N O5 P | c1ccc(cc1).... |
58 | 6S1Y | - | KSN | C10 H16 N2 O7 | C(CC(=O)N[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | X8Z | 1 | 1 |
2 | MCO | 1 | 1 |
3 | EER | 0.777778 | 0.893617 |
4 | EEO | 0.744681 | 0.913043 |
5 | EEL | 0.652174 | 0.893617 |
6 | N7P | 0.488889 | 0.847826 |
7 | N8P | 0.488889 | 0.847826 |
8 | EF9 | 0.428571 | 0.8 |
9 | ZAH | 0.428571 | 0.777778 |
10 | GHE | 0.423077 | 0.8 |
11 | EF0 | 0.423077 | 0.833333 |
12 | SLC | 0.407407 | 0.803922 |
13 | ALA PRO | 0.403846 | 0.74 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SER PRO | 0.9410 |
2 | GLY PRO | 0.9332 |
3 | SOR | 0.9102 |
4 | TAG | 0.9044 |
5 | AOS | 0.9039 |
6 | E35 | 0.9008 |
7 | 256 | 0.8962 |
8 | V6F | 0.8940 |
9 | KJM | 0.8940 |
10 | CKU | 0.8923 |
11 | C4L | 0.8921 |
12 | SER THR | 0.8916 |
13 | VXX | 0.8912 |
14 | LNR | 0.8907 |
15 | XQI | 0.8898 |
16 | C9E | 0.8896 |
17 | GLO | 0.8884 |
18 | ASC | 0.8873 |
19 | FLC | 0.8857 |
20 | 8WT | 0.8847 |
21 | K3Q | 0.8846 |
22 | JTH | 0.8844 |
23 | 3MF | 0.8843 |
24 | NCD | 0.8839 |
25 | 2AL | 0.8839 |
26 | 6DP | 0.8839 |
27 | OIA | 0.8837 |
28 | R9Y | 0.8837 |
29 | ZXD | 0.8835 |
30 | CCB | 0.8834 |
31 | 44V | 0.8827 |
32 | ORO | 0.8825 |
33 | ZZ2 | 0.8818 |
34 | 791 | 0.8817 |
35 | 4ME | 0.8816 |
36 | AX3 | 0.8809 |
37 | NAG | 0.8803 |
38 | URC | 0.8792 |
39 | XXG | 0.8790 |
40 | A13 | 0.8781 |
41 | 23J | 0.8779 |
42 | DOR | 0.8773 |
43 | 3IT | 0.8767 |
44 | 60Q | 0.8764 |
45 | NDG | 0.8764 |
46 | BDP | 0.8763 |
47 | 8NX | 0.8760 |
48 | GDL | 0.8757 |
49 | GC3 | 0.8756 |
50 | D1X | 0.8756 |
51 | IJZ | 0.8756 |
52 | 3CU | 0.8755 |
53 | DHK | 0.8755 |
54 | M1Z | 0.8755 |
55 | GCO | 0.8753 |
56 | HJH | 0.8752 |
57 | EGR | 0.8750 |
58 | L5V | 0.8750 |
59 | EDR | 0.8749 |
60 | H7Y | 0.8748 |
61 | GBN | 0.8748 |
62 | GV9 | 0.8745 |
63 | 3PG | 0.8744 |
64 | EOL | 0.8742 |
65 | 2EC | 0.8742 |
66 | B4O | 0.8740 |
67 | 55D | 0.8739 |
68 | TRA | 0.8739 |
69 | EVA | 0.8737 |
70 | KDF | 0.8736 |
71 | CIT | 0.8734 |
72 | 8TX | 0.8732 |
73 | PRZ | 0.8730 |
74 | AFS | 0.8726 |
75 | NGT | 0.8711 |
76 | KDG | 0.8711 |
77 | FBU | 0.8710 |
78 | F31 | 0.8707 |
79 | FUD | 0.8705 |
80 | 92P | 0.8704 |
81 | EV0 | 0.8704 |
82 | LEU PRO | 0.8702 |
83 | 8GK | 0.8700 |
84 | AVI | 0.8699 |
85 | VOH | 0.8699 |
86 | NGO | 0.8698 |
87 | 069 | 0.8693 |
88 | DEE | 0.8692 |
89 | BGC | 0.8691 |
90 | X1E | 0.8691 |
91 | PZI | 0.8688 |
92 | 6Q3 | 0.8684 |
93 | 6R8 | 0.8684 |
94 | FOT | 0.8682 |
95 | 2PG | 0.8674 |
96 | EPR | 0.8669 |
97 | ICT | 0.8668 |
98 | 8XQ | 0.8664 |
99 | J9T | 0.8663 |
100 | UFO | 0.8662 |
101 | GCB | 0.8656 |
102 | 2UZ | 0.8655 |
103 | HPT | 0.8654 |
104 | 293 | 0.8652 |
105 | 5ZZ | 0.8651 |
106 | KTA | 0.8650 |
107 | A29 | 0.8642 |
108 | XX3 | 0.8639 |
109 | 67Y | 0.8638 |
110 | AS3 | 0.8638 |
111 | 289 | 0.8636 |
112 | SKM | 0.8632 |
113 | QUS | 0.8626 |
114 | 3MG | 0.8620 |
115 | SOL | 0.8619 |
116 | PFL | 0.8615 |
117 | 6J9 | 0.8612 |
118 | GTR | 0.8611 |
119 | B2J | 0.8607 |
120 | NGW | 0.8606 |
121 | AIN | 0.8605 |
122 | MJ2 | 0.8594 |
123 | R1P | 0.8594 |
124 | 2LY | 0.8592 |
125 | 4XV | 0.8591 |
126 | SEP | 0.8586 |
127 | M02 | 0.8585 |
128 | DBH | 0.8583 |
129 | OA3 | 0.8582 |
130 | W8G | 0.8576 |
131 | ATH | 0.8569 |
132 | O2A | 0.8562 |
133 | ZME | 0.8560 |
134 | XCZ | 0.8549 |
135 | 8W9 | 0.8548 |
136 | MMN | 0.8548 |
137 | 4A5 | 0.8544 |
138 | 3M0 | 0.8522 |
139 | 3HA | 0.8519 |
140 | 3F0 | 0.8505 |
This union binding pocket(no: 1) in the query (biounit: 4ca5.bio1) has 50 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |