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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 6 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 | 3V36 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
32 | 1Z89 | Ka = 1100000 M^-1 | 62P | C13 H9 Cl N2 O4 S | Cc1c2cc(cc.... |
33 | 3LQL | Kd = 1.64 uM | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
34 | 1PWL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
35 | 3U2C | ic50 = 0.4 uM | SUZ | C20 H17 F O3 S | CC1=C(c2cc.... |
36 | 1T40 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
37 | 5OU0 | ic50 = 0.21 uM | AV5 | C20 H14 Cl N3 O3 | CC1=Nc2c(c.... |
38 | 3MC5 | Kd = 1.51 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
39 | 2PDH | Kd = 227 nM | 47D | C14 H10 Cl N3 O4 S | c1cc2c(cc1.... |
40 | 2IKI | Kd = 0.032 uM | 388 | C16 H12 Br Cl F N O4 | c1cc(c(cc1.... |
41 | 2PDU | Kd = 2.5 uM | 393 | C16 H13 Cl N2 O6 | c1cc(cc(c1.... |
42 | 1Z8A | Ka = 1100000 M^-1 | 62P | C13 H9 Cl N2 O4 S | Cc1c2cc(cc.... |
43 | 3GHU | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
44 | 2IS7 | Ki = 4.4 uM | 2CL | C8 H6 Cl2 O2 | c1cc(c(c(c.... |
45 | 1MAR | ic50 = 3 nM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
46 | 2ISF | Ki = 360 uM | PAC | C8 H8 O2 | c1ccc(cc1).... |
47 | 3M0I | Kd = 1.85 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
48 | 2IQ0 | Ki = 68.6 uM | 6NA | C6 H12 O2 | CCCCCC(=O).... |
49 | 2DV0 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
50 | 4LB3 | ic50 = 0.19 uM | M15 | C16 H12 Cl F I N O4 | c1cc(c(cc1.... |
51 | 2NVD | ic50 = 0.55 uM | ITB | C14 H9 N O7 S | c1ccc2c(c1.... |
52 | 1IEI | ic50 = 44 nM | ZES | C17 H11 Br Cl F N2 O4 | c1cc2c(cc1.... |
53 | 2PD9 | Kd = 8.3 nM | FID | C12 H10 F N3 O4 | c1cc2c(cc1.... |
54 | 2INZ | Ki = 3.5 uM | OHP | C8 H8 O3 | c1ccc(c(c1.... |
55 | 4LBR | ic50 = 1.36 uM | 4O9 | C16 H11 Cl F2 I N O4 | c1cc(c(cc1.... |
56 | 2QXW | - | LDT | C16 H12 Br F2 N O3 S | c1cc(c(cc1.... |
57 | 1ABN | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
58 | 2HVN | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
59 | 2HV5 | - | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
60 | 2INE | Ki = 96 uM | PAC | C8 H8 O2 | c1ccc(cc1).... |
61 | 6F84 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
62 | 3V35 | Ki = 13.55 uM | NTI | C12 H9 N3 O5 S | CC(=O)Oc1c.... |
63 | 3CMF | - | PDN | C21 H26 O5 | C[C@]12CC(.... |
64 | 3CAQ | Kd = 528 nM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
65 | 3BV7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
66 | 3UZW | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
67 | 3BUV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
68 | 3G1R | Ki = 2.1 uM | FIT | C23 H36 N2 O2 | C[C@]12CC[.... |
69 | 3CAS | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
70 | 3COT | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
71 | 3UZY | Ki = 47.1 uM | BDT | C19 H30 O2 | C[C@]12CCC.... |
72 | 3BUR | Ki = 14.45 uM | TES | C19 H28 O2 | C[C@]12CC[.... |
73 | 3UZX | - | AOX | C19 H30 O2 | C[C@]12CC[.... |
74 | 3CAV | - | CI2 | C21 H32 O2 | CC(=O)[C@H.... |
75 | 5UXF | Kd = 87 nM | 2BA | C20 H24 N10 O12 P2 | c1nc(c2c(n.... |
76 | 6M7K | - | A A G | n/a | n/a |
77 | 2HEJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
78 | 2IPF | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
79 | 3CV6 | ic50 = 50 uM | HXS | C18 H22 O2 | CC[C@@H](c.... |
80 | 2IPG | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
81 | 2P5N | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
82 | 1XJB | Kd = 0.88 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
83 | 2HDJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
84 | 4L1W | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
85 | 4L1X | - | STR | C21 H30 O2 | CC(=O)[C@H.... |
86 | 1J96 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
87 | 4XO7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
88 | 3NTY | Ki = 0.86 nM | 5P3 | C13 H9 Cl O3 | c1ccc(cc1).... |
89 | 4XO6 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
90 | 1MRQ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
91 | 3C3U | Ki = 5.9 nM | C2U | C7 H4 Cl2 O3 | c1c(cc(c(c.... |
92 | 2IPJ | - | FFA | C19 H28 O2 | C[C@]12CC[.... |
93 | 5LIW | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
94 | 4JII | ic50 = 0.62 uM | ZST | C19 H12 F3 N3 O3 S | c1ccc2c(c1.... |
95 | 4WEV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
96 | 4XZL | - | F49 | C14 H10 Br4 N2 O5 | COc1c(c(c(.... |
97 | 5LIK | - | W8X | C16 H13 Br Cl N O4 | c1cc(ccc1C.... |
98 | 3O3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
99 | 1Q5M | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
100 | 1Q13 | - | TES | C19 H28 O2 | C[C@]12CC[.... |
101 | 1EKO | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
102 | 1AH0 | - | SBI | C11 H9 F N2 O3 | c1cc2c(cc1.... |
103 | 1CWN | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
104 | 1AE4 | Ki = 3 uM | TOL | C16 H14 F3 N O3 S | CN(CC(=O)O.... |
105 | 1AFS | - | TES | C19 H28 O2 | C[C@]12CC[.... |
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 | 6NA | 1 | 1 |
2 | SHV | 0.782609 | 0.95 |
3 | OCA | 0.75 | 0.904762 |
4 | PLM | 0.72 | 0.904762 |
5 | DCR | 0.72 | 0.904762 |
6 | 11A | 0.72 | 0.904762 |
7 | EW8 | 0.72 | 0.904762 |
8 | F15 | 0.72 | 0.904762 |
9 | DKA | 0.72 | 0.904762 |
10 | X90 | 0.72 | 0.904762 |
11 | STE | 0.72 | 0.904762 |
12 | DAO | 0.72 | 0.904762 |
13 | F23 | 0.72 | 0.904762 |
14 | MYR | 0.72 | 0.904762 |
15 | TDA | 0.72 | 0.904762 |
16 | KNA | 0.72 | 0.904762 |
17 | LEA | 0.681818 | 0.894737 |
18 | 0L1 | 0.619048 | 0.608696 |
19 | KTC | 0.580645 | 0.791667 |
20 | BUA | 0.545455 | 0.736842 |
21 | OOA | 0.533333 | 0.75 |
22 | NER | 0.529412 | 0.863636 |
23 | ELA | 0.529412 | 0.863636 |
24 | PAM | 0.529412 | 0.863636 |
25 | VCA | 0.529412 | 0.863636 |
26 | OLA | 0.529412 | 0.863636 |
27 | MYZ | 0.5 | 0.818182 |
28 | ODD | 0.486486 | 0.826087 |
29 | 9J6 | 0.483871 | 0.653846 |
30 | EIC | 0.461538 | 0.826087 |
31 | EOD | 0.461538 | 0.633333 |
32 | M12 | 0.454545 | 0.782609 |
33 | 3LA | 0.428571 | 0.72 |
34 | D0G | 0.416667 | 0.863636 |
35 | BMJ | 0.416667 | 0.863636 |
36 | BNV | 0.416667 | 0.863636 |
37 | ITY | 0.410256 | 0.76 |
38 | ACD | 0.410256 | 0.826087 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NAP | 1 | 1 |
2 | NA0 | 0.881356 | 0.986301 |
3 | TAP | 0.872881 | 0.934211 |
4 | NDO | 0.840336 | 0.972603 |
5 | NAD | 0.811966 | 0.986111 |
6 | N01 | 0.733871 | 0.958904 |
7 | NAD IBO | 0.716667 | 0.972222 |
8 | NAD TDB | 0.716667 | 0.972222 |
9 | A3D | 0.712 | 0.972603 |
10 | NBP | 0.707692 | 0.935065 |
11 | NHD | 0.68254 | 0.958904 |
12 | NJP | 0.661417 | 0.972973 |
13 | NFD | 0.658915 | 0.934211 |
14 | DND | 0.619048 | 0.959459 |
15 | AMP NAD | 0.606061 | 0.958904 |
16 | ZID | 0.605839 | 0.972603 |
17 | NAQ | 0.59854 | 0.922078 |
18 | ATR | 0.59292 | 0.917808 |
19 | NAE | 0.591241 | 0.946667 |
20 | NDE | 0.58042 | 0.986301 |
21 | A22 | 0.571429 | 0.958904 |
22 | NAJ | 0.567164 | 0.986111 |
23 | A2R | 0.563025 | 0.932432 |
24 | NDC | 0.561644 | 0.922078 |
25 | NA7 | 0.552846 | 0.907895 |
26 | ODP | 0.551471 | 0.935065 |
27 | A2P | 0.539823 | 0.930556 |
28 | 8ID | 0.537313 | 0.910256 |
29 | NAD BBN | 0.525974 | 0.865854 |
30 | NPW | 0.525547 | 0.8875 |
31 | NZQ | 0.521739 | 0.910256 |
32 | CNA | 0.521739 | 0.959459 |
33 | NAD CJ3 | 0.519231 | 0.835294 |
34 | NDP | 0.514493 | 0.922078 |
35 | PO4 PO4 A A A A PO4 | 0.503937 | 0.930556 |
36 | 1DG | 0.503401 | 0.922078 |
37 | DG1 | 0.503401 | 0.922078 |
38 | TXP | 0.5 | 0.922078 |
39 | NMN AMP PO4 | 0.492958 | 0.921053 |
40 | XNP | 0.492958 | 0.875 |
41 | 25L | 0.492308 | 0.958904 |
42 | 25A | 0.492063 | 0.972222 |
43 | NAD NDT | 0.490909 | 0.747368 |
44 | NMN | 0.486726 | 0.888889 |
45 | NGD | 0.485714 | 0.935065 |
46 | 9JJ | 0.481707 | 0.8875 |
47 | 2AM | 0.477876 | 0.891892 |
48 | NDP DTT | 0.461538 | 0.843373 |
49 | ADP | 0.458333 | 0.945205 |
50 | ADP MG | 0.454545 | 0.944444 |
51 | ADP BEF | 0.454545 | 0.944444 |
52 | A7R | 0.452555 | 0.846154 |
53 | PAP | 0.451613 | 0.931507 |
54 | A2D | 0.445378 | 0.945205 |
55 | AN2 | 0.442623 | 0.932432 |
56 | 7L1 | 0.441558 | 0.777778 |
57 | ADP PO3 | 0.44 | 0.944444 |
58 | AGS | 0.44 | 0.896104 |
59 | ATP MG | 0.44 | 0.944444 |
60 | M33 | 0.439024 | 0.906667 |
61 | AR6 AR6 | 0.438849 | 0.945205 |
62 | BA3 | 0.438017 | 0.945205 |
63 | VO4 ADP | 0.4375 | 0.945946 |
64 | BEF ADP | 0.436508 | 0.918919 |
65 | OAD | 0.43609 | 0.92 |
66 | ADP BMA | 0.43609 | 0.92 |
67 | DQV | 0.435714 | 0.958904 |
68 | HEJ | 0.435484 | 0.945205 |
69 | ATP | 0.435484 | 0.945205 |
70 | OOB | 0.435115 | 0.958904 |
71 | AP5 | 0.434426 | 0.945205 |
72 | B4P | 0.434426 | 0.945205 |
73 | GAP | 0.433071 | 0.92 |
74 | 0WD | 0.432432 | 0.922078 |
75 | 5FA | 0.432 | 0.945205 |
76 | 2A5 | 0.432 | 0.87013 |
77 | AQP | 0.432 | 0.945205 |
78 | AT4 | 0.430894 | 0.907895 |
79 | HQG | 0.430769 | 0.932432 |
80 | 00A | 0.428571 | 0.909091 |
81 | 8LQ | 0.427481 | 0.907895 |
82 | DAL AMP | 0.427481 | 0.932432 |
83 | CA0 | 0.427419 | 0.92 |
84 | ANP MG | 0.426357 | 0.932432 |
85 | ALF ADP | 0.426357 | 0.871795 |
86 | 9X8 | 0.425373 | 0.871795 |
87 | KG4 | 0.424 | 0.92 |
88 | ACP | 0.424 | 0.92 |
89 | NAJ PZO | 0.423841 | 0.897436 |
90 | 9SN | 0.423358 | 0.897436 |
91 | WAQ | 0.422222 | 0.884615 |
92 | ACQ | 0.421875 | 0.92 |
93 | V3L | 0.421875 | 0.945205 |
94 | ADQ | 0.421053 | 0.92 |
95 | AR6 | 0.420635 | 0.918919 |
96 | APR | 0.420635 | 0.918919 |
97 | ATP A | 0.42029 | 0.958333 |
98 | ATP A A A | 0.42029 | 0.958333 |
99 | CO7 | 0.419753 | 0.786517 |
100 | 3OD | 0.419118 | 0.92 |
101 | 1ZZ | 0.419118 | 0.841463 |
102 | DLL | 0.41791 | 0.958904 |
103 | AD9 | 0.417323 | 0.92 |
104 | OVE | 0.416667 | 0.857143 |
105 | NAX | 0.416667 | 0.875 |
106 | QA7 | 0.416667 | 0.896104 |
107 | MYR AMP | 0.416058 | 0.841463 |
108 | AV2 | 0.415385 | 0.868421 |
109 | A3P | 0.414634 | 0.944444 |
110 | NNR | 0.414414 | 0.72973 |
111 | ALF ADP 3PG | 0.413793 | 0.8625 |
112 | OMR | 0.413793 | 0.831325 |
113 | 6YZ | 0.412214 | 0.92 |
114 | ANP | 0.410853 | 0.92 |
115 | A1R | 0.410448 | 0.860759 |
116 | 45A | 0.409836 | 0.893333 |
117 | ABM | 0.409836 | 0.893333 |
118 | AMP | 0.408333 | 0.944444 |
119 | A | 0.408333 | 0.944444 |
120 | SON | 0.408 | 0.933333 |
121 | PPS | 0.407692 | 0.829268 |
122 | 8LE | 0.407692 | 0.896104 |
123 | 5AL | 0.407692 | 0.932432 |
124 | NAI | 0.406897 | 0.909091 |
125 | 7D3 | 0.406504 | 0.857143 |
126 | AMP MG | 0.404959 | 0.930556 |
127 | ADX | 0.404762 | 0.829268 |
128 | ATF | 0.40458 | 0.907895 |
129 | 3UK | 0.404412 | 0.945946 |
130 | AMP DBH | 0.404255 | 0.894737 |
131 | 139 | 0.402685 | 0.875 |
132 | 50T | 0.401575 | 0.906667 |
133 | 8LH | 0.401515 | 0.907895 |
134 | SRP | 0.401515 | 0.907895 |
135 | B5V | 0.40146 | 0.933333 |
136 | 3AM | 0.4 | 0.90411 |
137 | B5M | 0.4 | 0.921053 |
138 | A3R | 0.4 | 0.860759 |
139 | KMQ | 0.4 | 0.883117 |
140 | FA5 | 0.4 | 0.933333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HTX | 0.9944 |
2 | SHO | 0.9866 |
3 | VKC | 0.9740 |
4 | DAV | 0.9710 |
5 | DQY | 0.9620 |
6 | 3OM | 0.9601 |
7 | ACA | 0.9590 |
8 | NLE | 0.9576 |
9 | HPN | 0.9566 |
10 | GLU | 0.9559 |
11 | FUM | 0.9555 |
12 | GUA | 0.9553 |
13 | ABU | 0.9550 |
14 | SIN | 0.9544 |
15 | 16D | 0.9540 |
16 | AG2 | 0.9511 |
17 | 4MV | 0.9497 |
18 | HSE | 0.9482 |
19 | ORN | 0.9469 |
20 | MAE | 0.9457 |
21 | N6C | 0.9451 |
22 | OKG | 0.9440 |
23 | LEU | 0.9429 |
24 | BHH | 0.9429 |
25 | MET | 0.9424 |
26 | SHF | 0.9420 |
27 | GLN | 0.9419 |
28 | SSN | 0.9418 |
29 | KQY | 0.9414 |
30 | 49F | 0.9412 |
31 | HDA | 0.9411 |
32 | 5XA | 0.9400 |
33 | HP6 | 0.9400 |
34 | 3OL | 0.9398 |
35 | HE2 | 0.9394 |
36 | A8C | 0.9393 |
37 | 0VT | 0.9392 |
38 | BUB | 0.9392 |
39 | O8Y | 0.9389 |
40 | MED | 0.9387 |
41 | YIV | 0.9387 |
42 | PG0 | 0.9385 |
43 | HE4 | 0.9383 |
44 | 2CO | 0.9381 |
45 | 9X7 | 0.9373 |
46 | LMR | 0.9372 |
47 | AKG | 0.9371 |
48 | KMT | 0.9369 |
49 | URO | 0.9369 |
50 | 98J | 0.9361 |
51 | HCS | 0.9354 |
52 | NVA | 0.9346 |
53 | 1SH | 0.9335 |
54 | MHN | 0.9329 |
55 | GLY GLY | 0.9329 |
56 | OEG | 0.9328 |
57 | S2G | 0.9327 |
58 | 1KA | 0.9319 |
59 | OCT | 0.9318 |
60 | PG3 | 0.9312 |
61 | BHL | 0.9311 |
62 | BHL BHL | 0.9311 |
63 | DGL | 0.9308 |
64 | 9X6 | 0.9308 |
65 | OPE | 0.9295 |
66 | BP9 | 0.9290 |
67 | HSM | 0.9288 |
68 | HX2 | 0.9287 |
69 | 69O | 0.9281 |
70 | MUC | 0.9278 |
71 | IXW | 0.9272 |
72 | CMS | 0.9271 |
73 | 650 | 0.9250 |
74 | 7BC | 0.9247 |
75 | FBJ | 0.9244 |
76 | MLT | 0.9241 |
77 | H95 | 0.9237 |
78 | DAS | 0.9236 |
79 | OGA | 0.9231 |
80 | NMG | 0.9225 |
81 | 2HG | 0.9222 |
82 | 4SD | 0.9221 |
83 | URP | 0.9217 |
84 | 7C3 | 0.9215 |
85 | ASP | 0.9211 |
86 | CYS | 0.9208 |
87 | 258 | 0.9206 |
88 | 266 | 0.9204 |
89 | DGN | 0.9203 |
90 | G3P | 0.9201 |
91 | 2RH | 0.9199 |
92 | 9J3 | 0.9199 |
93 | GOJ | 0.9199 |
94 | PE9 | 0.9196 |
95 | 2IT | 0.9188 |
96 | 1SP | 0.9185 |
97 | HYP | 0.9183 |
98 | OAA | 0.9180 |
99 | 3SS | 0.9179 |
100 | HBA | 0.9173 |
101 | LYN | 0.9171 |
102 | PUT | 0.9168 |
103 | ONL | 0.9166 |
104 | 13P | 0.9165 |
105 | PEA | 0.9165 |
106 | PGA | 0.9160 |
107 | IHG | 0.9160 |
108 | MSE | 0.9159 |
109 | NTU | 0.9152 |
110 | S8V | 0.9151 |
111 | 6JN | 0.9138 |
112 | ZBT | 0.9137 |
113 | COI | 0.9135 |
114 | LYS | 0.9133 |
115 | BXO | 0.9131 |
116 | HIS | 0.9130 |
117 | X1S | 0.9128 |
118 | ITU | 0.9128 |
119 | JYD | 0.9125 |
120 | ASN | 0.9124 |
121 | HY1 | 0.9123 |
122 | HL5 | 0.9121 |
123 | ILE | 0.9121 |
124 | ZGL | 0.9118 |
125 | 4HA | 0.9115 |
126 | AML | 0.9112 |
127 | 4FA | 0.9110 |
128 | ONH | 0.9107 |
129 | AL0 | 0.9105 |
130 | CSS | 0.9097 |
131 | DLY | 0.9094 |
132 | NYL | 0.9094 |
133 | 9YL | 0.9091 |
134 | UGC | 0.9090 |
135 | TEO | 0.9089 |
136 | MPJ | 0.9088 |
137 | KMH | 0.9087 |
138 | IZC | 0.9086 |
139 | PRA | 0.9084 |
140 | PEL | 0.9084 |
141 | 4VP | 0.9083 |
142 | FQI | 0.9083 |
143 | GLY ALA | 0.9081 |
144 | GPJ | 0.9078 |
145 | PAH | 0.9077 |
146 | 2KT | 0.9075 |
147 | DE5 | 0.9073 |
148 | 4LR | 0.9073 |
149 | DYA | 0.9072 |
150 | 8EW | 0.9069 |
151 | GPF | 0.9066 |
152 | BNF | 0.9066 |
153 | 3HG | 0.9066 |
154 | HSO | 0.9061 |
155 | 7WG | 0.9058 |
156 | UY7 | 0.9058 |
157 | SEP | 0.9057 |
158 | G3H | 0.9041 |
159 | PHB | 0.9038 |
160 | CCD | 0.9037 |
161 | SD4 | 0.9036 |
162 | 9ON | 0.9036 |
163 | CEE | 0.9036 |
164 | RB5 | 0.9035 |
165 | PGH | 0.9033 |
166 | 271 | 0.9032 |
167 | ETX | 0.9031 |
168 | AC6 | 0.9030 |
169 | VAH | 0.9028 |
170 | LTL | 0.9024 |
171 | CXF | 0.9023 |
172 | NF3 | 0.9019 |
173 | AT3 | 0.9015 |
174 | XBT | 0.9015 |
175 | GGL | 0.9013 |
176 | SSB | 0.9012 |
177 | OK7 | 0.9012 |
178 | PAC | 0.9011 |
179 | SER | 0.9010 |
180 | 40E | 0.9010 |
181 | 1GP | 0.9010 |
182 | TZL | 0.9008 |
183 | 23W | 0.9006 |
184 | 7CL | 0.9004 |
185 | 1DU | 0.9003 |
186 | TIU | 0.9001 |
187 | XLS | 0.9001 |
188 | ACH | 0.9000 |
189 | 54D | 0.9000 |
190 | 6XA | 0.8993 |
191 | YRL | 0.8993 |
192 | ROR | 0.8992 |
193 | AE3 | 0.8992 |
194 | R9M | 0.8991 |
195 | 268 | 0.8990 |
196 | MEQ | 0.8989 |
197 | XYL | 0.8988 |
198 | XRG | 0.8988 |
199 | A20 | 0.8987 |
200 | SPA | 0.8987 |
201 | MEV | 0.8984 |
202 | C2B | 0.8984 |
203 | 3S5 | 0.8979 |
204 | LLQ | 0.8979 |
205 | AEF | 0.8977 |
206 | CCE | 0.8975 |
207 | FAN | 0.8974 |
208 | LNO | 0.8974 |
209 | ISZ | 0.8973 |
210 | FW5 | 0.8969 |
211 | NIZ | 0.8969 |
212 | THE | 0.8968 |
213 | XUL | 0.8966 |
214 | FBA | 0.8965 |
215 | OC9 | 0.8963 |
216 | OYA | 0.8963 |
217 | IP8 | 0.8961 |
218 | DHR | 0.8958 |
219 | BHO | 0.8954 |
220 | 3PP | 0.8953 |
221 | NSD | 0.8952 |
222 | PSE | 0.8951 |
223 | GP9 | 0.8949 |
224 | NM3 | 0.8949 |
225 | RTK | 0.8948 |
226 | HZP | 0.8942 |
227 | TZE | 0.8940 |
228 | EHM | 0.8935 |
229 | DPF | 0.8933 |
230 | QY9 | 0.8933 |
231 | FEH | 0.8926 |
232 | MHO | 0.8924 |
233 | 1SA | 0.8922 |
234 | CHH | 0.8920 |
235 | MD0 | 0.8919 |
236 | 14J | 0.8919 |
237 | I1E | 0.8917 |
238 | QDK | 0.8908 |
239 | 5BR | 0.8907 |
240 | 264 | 0.8907 |
241 | B3M | 0.8903 |
242 | PPR | 0.8903 |
243 | H8N | 0.8902 |
244 | DTL | 0.8901 |
245 | SME | 0.8899 |
246 | HYA | 0.8893 |
247 | 4JM | 0.8891 |
248 | RBL | 0.8885 |
249 | NLP | 0.8885 |
250 | EOU | 0.8882 |
251 | PEP | 0.8875 |
252 | JZ7 | 0.8874 |
253 | DAL DAL | 0.8874 |
254 | N4B | 0.8872 |
255 | XAP | 0.8869 |
256 | SPV | 0.8867 |
257 | 5FX | 0.8865 |
258 | 717 | 0.8863 |
259 | PLU | 0.8862 |
260 | GJZ | 0.8862 |
261 | K6V | 0.8861 |
262 | SGL | 0.8861 |
263 | RBJ | 0.8854 |
264 | CFI | 0.8851 |
265 | SKJ | 0.8849 |
266 | COM | 0.8849 |
267 | PHU | 0.8843 |
268 | CCU | 0.8840 |
269 | PO6 | 0.8838 |
270 | I38 | 0.8838 |
271 | ALA ALA | 0.8837 |
272 | AHN | 0.8836 |
273 | FK8 | 0.8836 |
274 | NM2 | 0.8828 |
275 | LT1 | 0.8827 |
276 | ITN | 0.8825 |
277 | 129 | 0.8821 |
278 | FOM | 0.8819 |
279 | 3SL | 0.8816 |
280 | PZM | 0.8814 |
281 | MPH | 0.8805 |
282 | MZW | 0.8805 |
283 | NBN | 0.8803 |
284 | NXA | 0.8801 |
285 | TPA | 0.8800 |
286 | PKU | 0.8799 |
287 | 2EH | 0.8796 |
288 | M4T | 0.8792 |
289 | 3PG | 0.8790 |
290 | 2AS | 0.8789 |
291 | K34 | 0.8789 |
292 | DHI | 0.8789 |
293 | O45 | 0.8788 |
294 | 1CO | 0.8785 |
295 | TAR | 0.8781 |
296 | 152 | 0.8779 |
297 | TAU | 0.8777 |
298 | 7UC | 0.8772 |
299 | 3YP | 0.8771 |
300 | 2FT | 0.8769 |
301 | GZ3 | 0.8767 |
302 | I4B | 0.8767 |
303 | UYA | 0.8763 |
304 | 0V5 | 0.8758 |
305 | 3LR | 0.8757 |
306 | 9SB | 0.8757 |
307 | TYL | 0.8757 |
308 | R67 | 0.8753 |
309 | 5XC | 0.8745 |
310 | CYX | 0.8741 |
311 | Q9Z | 0.8735 |
312 | DCL | 0.8729 |
313 | 7OD | 0.8724 |
314 | DZA | 0.8719 |
315 | HCI | 0.8711 |
316 | GVM | 0.8710 |
317 | PC | 0.8709 |
318 | LDP | 0.8706 |
319 | UN1 | 0.8705 |
320 | M45 | 0.8703 |
321 | XIZ | 0.8701 |
322 | LUQ | 0.8700 |
323 | DPJ | 0.8695 |
324 | LER | 0.8695 |
325 | M6W | 0.8690 |
326 | ENW | 0.8688 |
327 | JFJ | 0.8684 |
328 | SYM | 0.8681 |
329 | HDH | 0.8677 |
330 | 5XB | 0.8670 |
331 | CUW | 0.8664 |
332 | PEQ | 0.8662 |
333 | HPV | 0.8642 |
334 | OSE | 0.8642 |
335 | HG3 | 0.8638 |
336 | RNT | 0.8635 |
337 | 1DV | 0.8635 |
338 | ICF | 0.8634 |
339 | 9GB | 0.8623 |
340 | FOC | 0.8619 |
341 | 8GL | 0.8616 |
342 | OOG | 0.8615 |
343 | HGA | 0.8612 |
344 | URS | 0.8610 |
345 | AHB | 0.8603 |
346 | TIH | 0.8602 |
347 | DE2 | 0.8601 |
348 | 11C | 0.8593 |
349 | PBA | 0.8592 |
350 | Q07 | 0.8581 |
351 | RB0 | 0.8581 |
352 | DHM | 0.8569 |
353 | MAH | 0.8569 |
354 | MZT | 0.8554 |
355 | M3H | 0.8553 |
356 | 4HP | 0.8553 |
357 | 2BG | 0.8538 |
This union binding pocket(no: 1) in the query (biounit: 1mar.bio1) has 83 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1mar.bio1) has 83 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |