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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 7 families. | |||||
1 | 5W2P | - | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
2 | 4C71 | Ki = 384 uM | 7RD | C14 H19 N3 O2 S | C/C(=C[C@@.... |
3 | 4C6W | - | M7U | C38 H75 O8 P | CCCCCCCCCC.... |
4 | 6P9K | - | O6G | C14 H17 N3 O2 S | CCCCS(=O)(.... |
5 | 5LD8 | Kd = 9 nM | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
6 | 4C72 | Ki = 8.2 uM | TLG | C12 H14 O3 S | C/C(=C/[C@.... |
7 | 5W2S | - | KMG | C12 H17 N3 O2 S | CCCCS(=O)(.... |
8 | 4C6U | Kd = 25.6 uM | TLG | C12 H14 O3 S | C/C(=C/[C@.... |
9 | 4C6X | Ki = 175.4 uM | TLM | C11 H14 O2 S | CC1=C([C@@.... |
10 | 6P9M | - | O6J | C15 H19 N3 O2 S | CCCCCS(=O).... |
11 | 4C70 | Ki = 305 uM | TLJ | C13 H18 O2 S | CCCC1=C([C.... |
12 | 2WGG | - | TLM | C11 H14 O2 S | CC1=C([C@@.... |
13 | 2WGE | - | TLM | C11 H14 O2 S | CC1=C([C@@.... |
14 | 5W2O | - | TCE | C9 H15 O6 P | C(CP(CCC(=.... |
15 | 5W2Q | - | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
16 | 6P9L | - | JFX | C12 H16 F N3 O2 S | Cc1c2cc(cc.... |
17 | 4C73 | Ki = 12.1 uM | TLH | C12 H11 F3 O3 S | C/C(=C[C@@.... |
18 | 4C6Z | Ki = 357 uM | TLE | C12 H16 O2 S | CCC1=C([C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 5W2P | - | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
2 | 4C71 | Ki = 384 uM | 7RD | C14 H19 N3 O2 S | C/C(=C[C@@.... |
3 | 4C6W | - | M7U | C38 H75 O8 P | CCCCCCCCCC.... |
4 | 6P9K | - | O6G | C14 H17 N3 O2 S | CCCCS(=O)(.... |
5 | 5LD8 | Kd = 9 nM | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
6 | 4C72 | Ki = 8.2 uM | TLG | C12 H14 O3 S | C/C(=C/[C@.... |
7 | 5W2S | - | KMG | C12 H17 N3 O2 S | CCCCS(=O)(.... |
8 | 4C6U | Kd = 25.6 uM | TLG | C12 H14 O3 S | C/C(=C/[C@.... |
9 | 4C6X | Ki = 175.4 uM | TLM | C11 H14 O2 S | CC1=C([C@@.... |
10 | 6P9M | - | O6J | C15 H19 N3 O2 S | CCCCCS(=O).... |
11 | 4C70 | Ki = 305 uM | TLJ | C13 H18 O2 S | CCCC1=C([C.... |
12 | 2WGG | - | TLM | C11 H14 O2 S | CC1=C([C@@.... |
13 | 2WGE | - | TLM | C11 H14 O2 S | CC1=C([C@@.... |
14 | 5W2O | - | TCE | C9 H15 O6 P | C(CP(CCC(=.... |
15 | 5W2Q | - | 6U5 | C12 H17 N3 O2 S | CCCCS(=O)(.... |
16 | 6P9L | - | JFX | C12 H16 F N3 O2 S | Cc1c2cc(cc.... |
17 | 4C73 | Ki = 12.1 uM | TLH | C12 H11 F3 O3 S | C/C(=C[C@@.... |
18 | 4C6Z | Ki = 357 uM | TLE | C12 H16 O2 S | CCC1=C([C@.... |
19 | 3G11 | - | P9C | C30 H33 N O7 | C[C@]12C[C.... |
20 | 3I8P | ic50 = 19 nM | 840 | C24 H25 N O8 | C[C@@]1([C.... |
21 | 3HO2 | ic50 = 113 nM | N32 | C24 H27 N O6 | C[C@@]1([C.... |
22 | 3HO9 | ic50 = 789 nM | N3A | C24 H27 N O7 | C[C@@]1([C.... |
23 | 4LS7 | - | 1X9 | C12 H17 N O3 | C/C=C/C/C=.... |
24 | 1FJ4 | Kd = 26 uM | TLM | C11 H14 O2 S | CC1=C([C@@.... |
25 | 2AQ7 | ic50 = 500 uM | TL5 | C12 H16 O2 S | CC=CC(=C[C.... |
26 | 2VB8 | - | TLM | C11 H14 O2 S | CC1=C([C@@.... |
27 | 2AQB | ic50 = 500 uM | TL6 | C10 H12 O2 S | CC1=C([C@@.... |
28 | 2VBA | Kd = 25 uM | P4T | C12 H12 N2 O S | Cc1c(sc(n1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | M7U | 1 | 1 |
2 | LPP | 0.847458 | 1 |
3 | 6PH | 0.847458 | 1 |
4 | 3PH | 0.847458 | 1 |
5 | F57 | 0.847458 | 1 |
6 | 7PH | 0.847458 | 1 |
7 | 7P9 | 0.833333 | 1 |
8 | PD7 | 0.783333 | 1 |
9 | D21 | 0.735294 | 0.976744 |
10 | 44E | 0.721311 | 1 |
11 | PX8 | 0.692308 | 0.930233 |
12 | PX2 | 0.692308 | 0.930233 |
13 | PA8 | 0.676923 | 0.930233 |
14 | CD4 | 0.633803 | 0.953488 |
15 | TGL | 0.633333 | 0.690476 |
16 | PEH | 0.625 | 0.788462 |
17 | PEF | 0.625 | 0.788462 |
18 | 3PE | 0.625 | 0.788462 |
19 | PEV | 0.625 | 0.788462 |
20 | PTY | 0.625 | 0.788462 |
21 | 8PE | 0.625 | 0.788462 |
22 | PGT | 0.616438 | 0.911111 |
23 | 9PE | 0.616438 | 0.788462 |
24 | PEE | 0.616438 | 0.773585 |
25 | LHG | 0.616438 | 0.911111 |
26 | CDL | 0.60274 | 0.863636 |
27 | PLD | 0.6 | 0.727273 |
28 | P5S | 0.6 | 0.803922 |
29 | HGX | 0.6 | 0.727273 |
30 | LIO | 0.6 | 0.727273 |
31 | PX4 | 0.6 | 0.727273 |
32 | PC7 | 0.6 | 0.727273 |
33 | HGP | 0.6 | 0.727273 |
34 | 6PL | 0.6 | 0.727273 |
35 | PGK | 0.592593 | 0.854167 |
36 | 8SP | 0.586667 | 0.803922 |
37 | PII | 0.584416 | 0.836735 |
38 | PCK | 0.578313 | 0.689655 |
39 | PG8 | 0.573333 | 0.869565 |
40 | CN3 | 0.56962 | 0.953488 |
41 | PIF | 0.56962 | 0.857143 |
42 | DGA | 0.569231 | 0.697674 |
43 | L2C | 0.569231 | 0.697674 |
44 | FAW | 0.569231 | 0.697674 |
45 | DDR | 0.569231 | 0.697674 |
46 | 1EM | 0.569231 | 0.697674 |
47 | PIZ | 0.560976 | 0.875 |
48 | 6OU | 0.555556 | 0.773585 |
49 | LOP | 0.555556 | 0.773585 |
50 | L9Q | 0.555556 | 0.773585 |
51 | XP5 | 0.552632 | 0.727273 |
52 | PC1 | 0.551282 | 0.685185 |
53 | MC3 | 0.551282 | 0.685185 |
54 | PCF | 0.551282 | 0.685185 |
55 | PGW | 0.548781 | 0.891304 |
56 | PIO | 0.548781 | 0.857143 |
57 | D3D | 0.548781 | 0.891304 |
58 | IP9 | 0.548781 | 0.875 |
59 | 52N | 0.548781 | 0.857143 |
60 | RXY | 0.548781 | 0.773585 |
61 | CN6 | 0.544304 | 0.953488 |
62 | DR9 | 0.542169 | 0.891304 |
63 | PGV | 0.542169 | 0.891304 |
64 | AGA | 0.538462 | 0.869565 |
65 | P6L | 0.535714 | 0.891304 |
66 | PCW | 0.535714 | 0.714286 |
67 | NKN | 0.529412 | 0.953488 |
68 | P50 | 0.529412 | 0.803922 |
69 | NKO | 0.529412 | 0.953488 |
70 | OZ2 | 0.529412 | 0.891304 |
71 | ZPE | 0.52381 | 0.773585 |
72 | B7N | 0.523256 | 0.82 |
73 | 44G | 0.52 | 0.911111 |
74 | DGG | 0.517241 | 0.854167 |
75 | LBR | 0.513889 | 0.644444 |
76 | HXG | 0.506494 | 0.727273 |
77 | PSF | 0.506494 | 0.803922 |
78 | GP7 | 0.505618 | 0.773585 |
79 | PEK | 0.5 | 0.773585 |
80 | PIE | 0.5 | 0.764706 |
81 | P3A | 0.5 | 0.851064 |
82 | PSC | 0.494505 | 0.714286 |
83 | POV | 0.494253 | 0.672727 |
84 | L9R | 0.494253 | 0.672727 |
85 | LBN | 0.494253 | 0.672727 |
86 | G2A | 0.47619 | 0.659091 |
87 | 2JT | 0.47619 | 0.659091 |
88 | T7X | 0.468085 | 0.82 |
89 | NKP | 0.467532 | 0.931818 |
90 | PDK | 0.459184 | 0.683333 |
91 | BQ9 | 0.451219 | 0.681818 |
92 | SQD | 0.449438 | 0.609375 |
93 | EKG | 0.447761 | 0.644444 |
94 | 1QW | 0.447761 | 0.644444 |
95 | GYM | 0.447761 | 0.644444 |
96 | DLP | 0.43617 | 0.672727 |
97 | LPX | 0.43038 | 0.769231 |
98 | EPH | 0.424242 | 0.773585 |
99 | K6G | 0.414634 | 0.732143 |
100 | LP3 | 0.414634 | 0.732143 |
101 | LAP | 0.414634 | 0.732143 |
102 | LPC | 0.414634 | 0.732143 |
103 | PGM | 0.405063 | 0.847826 |
104 | 3PC | 0.4 | 0.666667 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | TL5 | 0.9279 |
2 | TL6 | 0.9050 |
3 | BG6 | 0.9019 |
4 | KYN | 0.9002 |
5 | NDG | 0.8932 |
6 | OSB | 0.8921 |
7 | Q5M | 0.8890 |
8 | 3B4 | 0.8889 |
9 | NAG | 0.8872 |
10 | G6P | 0.8872 |
11 | LTT | 0.8869 |
12 | L21 | 0.8863 |
13 | SJK | 0.8844 |
14 | CHQ | 0.8843 |
15 | B41 | 0.8836 |
16 | 12R | 0.8836 |
17 | ZEA | 0.8822 |
18 | ISC | 0.8821 |
19 | 3LJ | 0.8820 |
20 | 3TC | 0.8815 |
21 | PLR | 0.8812 |
22 | ETV | 0.8809 |
23 | 3VX | 0.8801 |
24 | FWD | 0.8796 |
25 | FPL | 0.8795 |
26 | GDL | 0.8793 |
27 | THM | 0.8779 |
28 | 3AK | 0.8769 |
29 | DAH | 0.8768 |
30 | BGP | 0.8768 |
31 | ZEZ | 0.8766 |
32 | 6HP | 0.8759 |
33 | 5WN | 0.8757 |
34 | ALE | 0.8755 |
35 | BM3 | 0.8752 |
36 | A4V | 0.8735 |
37 | PLP | 0.8731 |
38 | PXP | 0.8726 |
39 | PYU | 0.8726 |
40 | 3C4 | 0.8720 |
41 | 3IL | 0.8711 |
42 | H4B | 0.8710 |
43 | IAC | 0.8706 |
44 | CWD | 0.8705 |
45 | H35 | 0.8704 |
46 | BWD | 0.8703 |
47 | BDI | 0.8703 |
48 | 2LT | 0.8701 |
49 | ITW | 0.8699 |
50 | I2E | 0.8688 |
51 | HWD | 0.8679 |
52 | JXQ | 0.8678 |
53 | IWD | 0.8672 |
54 | S7G | 0.8668 |
55 | YOF | 0.8663 |
56 | PMP | 0.8657 |
57 | TB8 | 0.8654 |
58 | HPT | 0.8648 |
59 | UQ1 | 0.8648 |
60 | TRP | 0.8641 |
61 | BB4 | 0.8633 |
62 | EYA | 0.8622 |
63 | LTN | 0.8622 |
64 | DTR | 0.8619 |
65 | XQI | 0.8616 |
66 | X04 | 0.8615 |
67 | IYR | 0.8615 |
68 | 3Y7 | 0.8605 |
69 | SYE | 0.8602 |
70 | NHT | 0.8602 |
71 | 9F8 | 0.8593 |
72 | QIF | 0.8592 |
73 | LIP | 0.8592 |
74 | DHY | 0.8584 |
75 | H2B | 0.8581 |
76 | CFA | 0.8576 |
77 | GNW | 0.8572 |
78 | AAN | 0.8571 |
79 | IBC | 0.8569 |
80 | SQV | 0.8566 |
81 | AC2 | 0.8564 |
82 | 0OP | 0.8564 |
83 | BIO | 0.8560 |
84 | EAJ | 0.8557 |
85 | NQH | 0.8554 |
86 | G1P | 0.8542 |
87 | IT5 | 0.8519 |
88 | ZYW | 0.8519 |
89 | IOP | 0.8518 |
90 | NOK | 0.8509 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 5ld8.bio1) has 92 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5ld8.bio1) has 97 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |