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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 28 families. | |||||
1 | 1L8G | - | DBD | C18 H14 N2 O9 S2 | c1ccc2c(c1.... |
2 | 2CNI | ic50 = 21 nM | IZF | C31 H34 Cl N3 O10 S2 | COC(=O)c1c.... |
3 | 2F6Y | ic50 = 134.8 uM | ENT | C16 H23 N3 O6 S | CC(C)(C)OC.... |
4 | 2F6T | Ki = 24 uM | 1C2 | C16 H23 N3 O6 S | CC(C)(C)OC.... |
5 | 1NL9 | - | 989 | C29 H31 N3 O7 | CCCCCNC(=O.... |
6 | 2CM7 | ic50 = 210 nM | IZD | C23 H26 N4 O6 S | CC(=O)N[C@.... |
7 | 1C83 | Ki = 14 uM | OAI | C11 H8 N2 O5 | c1c[nH]c2c.... |
8 | 2AZR | Ki = 230 uM | 982 | C10 H7 N O5 S | c1cc2c(c(s.... |
9 | 1PH0 | - | 418 | C34 H35 N3 O12 | COC(=O)c1c.... |
10 | 1Q6N | ic50 = 0.023 uM | P90 | C31 H25 F2 N4 O3 P S | c1ccc(cc1).... |
11 | 1Q6S | ic50 = 12 nM | 214 | C38 H32 F2 N4 O6 P2 | Cc1ccc2cc(.... |
12 | 1KAK | ic50 = 26 uM | FNP | C12 H10 F4 O6 P2 | c1cc(cc2c1.... |
13 | 2HB1 | Ki = 160 uM | 512 | C7 H5 Br O5 S | c1c(c(c(s1.... |
14 | 1PTV | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
15 | 1BZH | Ki = 0.17 uM | ASP ALA ASP GLU FLT LEU AEA | n/a | n/a |
16 | 2CNE | ic50 = 1.7 nM | DFJ | C28 H29 F4 N3 O9 P2 | c1ccc(cc1).... |
17 | 1XBO | Ki = 0.92 uM | IX1 | C22 H19 N O8 | COC(=O)c1c.... |
18 | 2F6Z | ic50 = 4.8 uM | UN5 | C20 H24 N4 O8 S2 | CNC(=O)[C@.... |
19 | 2CMA | ic50 = 185 nM | F20 | C28 H28 N4 O6 S | c1ccc(cc1).... |
20 | 1PTY | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
21 | 1C88 | Ki = 5.1 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
22 | 1ECV | Ki = 14 uM | 878 | C9 H6 I N O5 | c1cc(c(cc1.... |
23 | 2F6V | ic50 = 37 uM | SK2 | C19 H21 N3 O6 S | CNC(=O)[C@.... |
24 | 2CNF | ic50 = 240 nM | F32 | C25 H21 N5 O3 S2 | c1ccc2c(c1.... |
25 | 1ONZ | - | 968 | C19 H13 N O6 | c1ccc(c(c1.... |
26 | 2QBS | Ki = 0.21 uM | 024 | C19 H20 Br N O5 S | c1cc(cc(c1.... |
27 | 2VEV | ic50 = 300 nM | IZ2 | C28 H25 F3 N4 O5 S2 | c1ccc(cc1).... |
28 | 4Y14 | Ki = 40 nM | C0A | C12 H16 Br F2 N2 O6 P S | CNC(=O)[C@.... |
29 | 1ONY | - | 588 | C27 H32 N4 O9 S | CCCCCNC(=O.... |
30 | 1NNY | - | 515 | C40 H37 N3 O10 | CC(=O)N[C@.... |
31 | 2ZN7 | Ki = 13 nM | 410 | C26 H24 Br N O6 S | c1ccc(cc1).... |
32 | 2VEU | ic50 = 100 nM | IZ1 | C27 H23 F3 N4 O5 S2 | c1ccc(cc1).... |
33 | 1JF7 | - | TBH | C31 H47 N3 O9 | CCCCCN[C@@.... |
34 | 5KAD | Kd = 37 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
35 | 5KA3 | Kd = 26 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
36 | 3EAX | Ki = 12 uM | LZP | C38 H34 N2 O8 | c1ccc(cc1).... |
37 | 1QXK | Ki = 9 uM | 429 | C25 H30 N2 O10 | CC(=O)N[C@.... |
38 | 2QBR | Ki = 0.47 uM | 910 | C20 H16 Br N O5 S | c1ccc(cc1).... |
39 | 1T48 | ic50 = 350 uM | BB3 | C19 H17 Br2 N O5 S | CCc1c(c2cc.... |
40 | 1PYN | Ki = 3.2 uM | 941 | C29 H36 N2 O12 | CC(C)(C)OC.... |
41 | 2FJN | ic50 = 39 nM | 073 | C32 H28 F2 N3 O5 P | COC(=O)c1c.... |
42 | 2F71 | ic50 = 2.5 uM | UN7 | C21 H23 N3 O7 S | CNC(=O)[C@.... |
43 | 1Q6P | ic50 = 3 nM | 213 | C34 H29 F2 N3 O6 P2 | c1ccc(cc1).... |
44 | 1WAX | ic50 = 86 uM | LO1 | C9 H10 N2 O3 | c1cc(ccc1C.... |
45 | 2CNH | ic50 = 59 nM | IZB | C27 H27 N5 O6 S2 | CN1CCOc2c1.... |
46 | 1Q6T | ic50 = 5 nM | 600 | C43 H42 F2 N4 O7 P2 | CC(C)C[C@@.... |
47 | 2VEX | ic50 = 130 nM | IZ4 | C28 H29 F N4 O5 S2 | c1ccc(cc1).... |
48 | 1Q6J | ic50 = 0.016 uM | 335 | C29 H25 F4 N3 O6 P2 | c1ccc(cc1).... |
49 | 3EB1 | Ki = 16.3 uM | LZQ | C24 H21 N O4 | c1ccc(cc1).... |
50 | 1G7F | Ki = 3.4 uM | INZ | C27 H33 N3 O9 | CCCCCNC(=O.... |
51 | 2ZMM | Ki = 25 nM | 35B | C21 H23 Br N2 O6 S | CNC(=O)N(c.... |
52 | 1AAX | - | BPM | C13 H14 O8 P2 | c1cc(ccc1C.... |
53 | 1BZC | Ki = 12 uM | TPI | C17 H17 F2 N2 O7 P | c1cc(cc2c1.... |
54 | 2QBQ | Ki = 0.036 uM | 4B3 | C23 H28 Br N O5 S | CC1(CC(CC(.... |
55 | 5K9W | Kd = 26 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
56 | 6B8Z | - | FRJ | C26 H19 Br2 N3 O7 S3 | CCc1c(c2cc.... |
57 | 2CMC | ic50 = 1750 nM | DFM | C21 H24 F2 N3 O6 P | CC(=O)N[C@.... |
58 | 2CMB | ic50 = 65 nM | F17 | C32 H29 N5 O9 S2 | c1ccc(cc1).... |
59 | 2F70 | ic50 = 33.5 uM | UN6 | C16 H19 N3 O7 S2 | c1cc(cc(c1.... |
60 | 1KAV | Ki = 1.5 uM | FEP | C18 H20 F4 O6 P2 | c1cc(ccc1C.... |
61 | 2NT7 | Ki = 0.3 uM | 902 | C25 H25 Br N6 O5 S2 | c1ccc(cc1).... |
62 | 1C87 | Ki = 63 uM | OPA | C10 H9 N O6 S | C1COCc2c1c.... |
63 | 5KAB | - | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
64 | 2H4K | Ki = 3.2 uM | 509 | C13 H9 Br O5 S | c1ccc(cc1).... |
65 | 1G7G | Ki = 0.25 uM | INX | C30 H37 N3 O10 | CCCCCNC(=O.... |
66 | 5T19 | - | 73U | C16 H17 N3 O3 S | Cc1ccc(cc1.... |
67 | 1C86 | Ki = 20 uM | OPA | C10 H9 N O6 S | C1COCc2c1c.... |
68 | 2H4G | Ki = 0.3 uM | 694 | C13 H9 Br O6 S | c1cc(ccc1c.... |
69 | 5KA1 | Kd = 33 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
70 | 2BGE | ic50 = 1608 uM | T2D | C8 H8 N2 O3 S | c1ccc(cc1).... |
71 | 1PXH | - | SNA | C32 H41 F4 N5 O13 P2 S | c1cc(ccc1C.... |
72 | 2QBP | Ki = 0.004 uM | 527 | C25 H25 Br N2 O7 S2 | c1ccc(cc1).... |
73 | 1Q6M | ic50 = 0.013 uM | P27 | C29 H23 F6 N3 O6 P2 | c1ccc2c(c1.... |
74 | 2VEW | ic50 = 64 nM | IZ3 | C27 H22 F2 N4 O5 S2 | c1ccc(c(c1.... |
75 | 2B07 | Ki = 0.37 uM | 598 | C25 H24 N2 O7 S3 | c1ccc(cc1).... |
76 | 3I7Z | - | ASP ALA ASP GLU TYR LEU | n/a | n/a |
77 | 1EEN | - | ALA ASP PBF PTR LEU ILE PRO | n/a | n/a |
78 | 1LQF | - | BGD | C32 H34 F4 N4 O12 P2 | c1ccc(cc1).... |
79 | 2BGD | ic50 = 2.47 uM | T1D | C15 H14 N2 O4 S | COc1ccc(cc.... |
80 | 1T49 | ic50 = 22 uM | 892 | C23 H18 Br2 N2 O7 S2 | CCc1c(c2cc.... |
81 | 2NTA | Ki = 16 uM | 521 | C12 H9 Cl N2 O3 S2 | c1ccc(cc1).... |
82 | 1NWL | - | 964 | C19 H27 N5 O5 S2 | CC(=O)NCCS.... |
83 | 2VEY | ic50 = 43 nM | IZ5 | C29 H29 F N4 O5 S2 | c1ccc(cc1).... |
84 | 5KA7 | Kd = 45 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
85 | 2FJM | ic50 = 142 nM | 073 | C32 H28 F2 N3 O5 P | COC(=O)c1c.... |
86 | 1GFY | - | COL | C10 H9 N O5 S2 | C1CSCc2c1c.... |
87 | 1NZ7 | - | 901 | C32 H40 N4 O10 S | CCc1cc(ccc.... |
88 | 3CWE | ic50 = 0.12 uM | 825 | C22 H18 Br F2 O4 P | c1ccc(cc1).... |
89 | 2CNG | ic50 = 110 nM | IZE | C21 H16 F6 N4 O4 S | c1cc(ccc1C.... |
90 | 2CM8 | ic50 = 1350 nM | F16 | C9 H7 N O4 S | c1cc(cc(c1.... |
91 | 1BZJ | Ki = 22 uM | PIC | C12 H9 F2 O5 P | c1cc(cc2c1.... |
92 | 2F6W | - | UN3 | C10 H11 N3 O3 S | Cn1c(cc(n1.... |
93 | 1NO6 | - | 794 | C19 H13 N O5 | c1ccc2c(c1.... |
94 | 1C84 | Ki = 9.9 uM | 761 | C13 H9 N O5 | c1ccc2cc(c.... |
95 | 5KA9 | Kd = 39 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 18 families. | |||||
1 | 1L8G | - | DBD | C18 H14 N2 O9 S2 | c1ccc2c(c1.... |
2 | 2CNI | ic50 = 21 nM | IZF | C31 H34 Cl N3 O10 S2 | COC(=O)c1c.... |
3 | 2F6Y | ic50 = 134.8 uM | ENT | C16 H23 N3 O6 S | CC(C)(C)OC.... |
4 | 2F6T | Ki = 24 uM | 1C2 | C16 H23 N3 O6 S | CC(C)(C)OC.... |
5 | 1NL9 | - | 989 | C29 H31 N3 O7 | CCCCCNC(=O.... |
6 | 2CM7 | ic50 = 210 nM | IZD | C23 H26 N4 O6 S | CC(=O)N[C@.... |
7 | 1C83 | Ki = 14 uM | OAI | C11 H8 N2 O5 | c1c[nH]c2c.... |
8 | 2AZR | Ki = 230 uM | 982 | C10 H7 N O5 S | c1cc2c(c(s.... |
9 | 1PH0 | - | 418 | C34 H35 N3 O12 | COC(=O)c1c.... |
10 | 1Q6N | ic50 = 0.023 uM | P90 | C31 H25 F2 N4 O3 P S | c1ccc(cc1).... |
11 | 1Q6S | ic50 = 12 nM | 214 | C38 H32 F2 N4 O6 P2 | Cc1ccc2cc(.... |
12 | 1KAK | ic50 = 26 uM | FNP | C12 H10 F4 O6 P2 | c1cc(cc2c1.... |
13 | 2HB1 | Ki = 160 uM | 512 | C7 H5 Br O5 S | c1c(c(c(s1.... |
14 | 1PTV | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
15 | 1BZH | Ki = 0.17 uM | ASP ALA ASP GLU FLT LEU AEA | n/a | n/a |
16 | 2CNE | ic50 = 1.7 nM | DFJ | C28 H29 F4 N3 O9 P2 | c1ccc(cc1).... |
17 | 1XBO | Ki = 0.92 uM | IX1 | C22 H19 N O8 | COC(=O)c1c.... |
18 | 2F6Z | ic50 = 4.8 uM | UN5 | C20 H24 N4 O8 S2 | CNC(=O)[C@.... |
19 | 2CMA | ic50 = 185 nM | F20 | C28 H28 N4 O6 S | c1ccc(cc1).... |
20 | 1PTY | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
21 | 1C88 | Ki = 5.1 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
22 | 1ECV | Ki = 14 uM | 878 | C9 H6 I N O5 | c1cc(c(cc1.... |
23 | 2F6V | ic50 = 37 uM | SK2 | C19 H21 N3 O6 S | CNC(=O)[C@.... |
24 | 2CNF | ic50 = 240 nM | F32 | C25 H21 N5 O3 S2 | c1ccc2c(c1.... |
25 | 1ONZ | - | 968 | C19 H13 N O6 | c1ccc(c(c1.... |
26 | 2QBS | Ki = 0.21 uM | 024 | C19 H20 Br N O5 S | c1cc(cc(c1.... |
27 | 2VEV | ic50 = 300 nM | IZ2 | C28 H25 F3 N4 O5 S2 | c1ccc(cc1).... |
28 | 4Y14 | Ki = 40 nM | C0A | C12 H16 Br F2 N2 O6 P S | CNC(=O)[C@.... |
29 | 1ONY | - | 588 | C27 H32 N4 O9 S | CCCCCNC(=O.... |
30 | 1NNY | - | 515 | C40 H37 N3 O10 | CC(=O)N[C@.... |
31 | 2ZN7 | Ki = 13 nM | 410 | C26 H24 Br N O6 S | c1ccc(cc1).... |
32 | 2VEU | ic50 = 100 nM | IZ1 | C27 H23 F3 N4 O5 S2 | c1ccc(cc1).... |
33 | 1JF7 | - | TBH | C31 H47 N3 O9 | CCCCCN[C@@.... |
34 | 5KAD | Kd = 37 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
35 | 5KA3 | Kd = 26 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
36 | 3EAX | Ki = 12 uM | LZP | C38 H34 N2 O8 | c1ccc(cc1).... |
37 | 1QXK | Ki = 9 uM | 429 | C25 H30 N2 O10 | CC(=O)N[C@.... |
38 | 2QBR | Ki = 0.47 uM | 910 | C20 H16 Br N O5 S | c1ccc(cc1).... |
39 | 1T48 | ic50 = 350 uM | BB3 | C19 H17 Br2 N O5 S | CCc1c(c2cc.... |
40 | 1PYN | Ki = 3.2 uM | 941 | C29 H36 N2 O12 | CC(C)(C)OC.... |
41 | 2FJN | ic50 = 39 nM | 073 | C32 H28 F2 N3 O5 P | COC(=O)c1c.... |
42 | 2F71 | ic50 = 2.5 uM | UN7 | C21 H23 N3 O7 S | CNC(=O)[C@.... |
43 | 1Q6P | ic50 = 3 nM | 213 | C34 H29 F2 N3 O6 P2 | c1ccc(cc1).... |
44 | 1WAX | ic50 = 86 uM | LO1 | C9 H10 N2 O3 | c1cc(ccc1C.... |
45 | 2CNH | ic50 = 59 nM | IZB | C27 H27 N5 O6 S2 | CN1CCOc2c1.... |
46 | 1Q6T | ic50 = 5 nM | 600 | C43 H42 F2 N4 O7 P2 | CC(C)C[C@@.... |
47 | 2VEX | ic50 = 130 nM | IZ4 | C28 H29 F N4 O5 S2 | c1ccc(cc1).... |
48 | 1Q6J | ic50 = 0.016 uM | 335 | C29 H25 F4 N3 O6 P2 | c1ccc(cc1).... |
49 | 3EB1 | Ki = 16.3 uM | LZQ | C24 H21 N O4 | c1ccc(cc1).... |
50 | 1G7F | Ki = 3.4 uM | INZ | C27 H33 N3 O9 | CCCCCNC(=O.... |
51 | 2ZMM | Ki = 25 nM | 35B | C21 H23 Br N2 O6 S | CNC(=O)N(c.... |
52 | 1AAX | - | BPM | C13 H14 O8 P2 | c1cc(ccc1C.... |
53 | 1BZC | Ki = 12 uM | TPI | C17 H17 F2 N2 O7 P | c1cc(cc2c1.... |
54 | 2QBQ | Ki = 0.036 uM | 4B3 | C23 H28 Br N O5 S | CC1(CC(CC(.... |
55 | 5K9W | Kd = 26 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
56 | 6B8Z | - | FRJ | C26 H19 Br2 N3 O7 S3 | CCc1c(c2cc.... |
57 | 2CMC | ic50 = 1750 nM | DFM | C21 H24 F2 N3 O6 P | CC(=O)N[C@.... |
58 | 2CMB | ic50 = 65 nM | F17 | C32 H29 N5 O9 S2 | c1ccc(cc1).... |
59 | 2F70 | ic50 = 33.5 uM | UN6 | C16 H19 N3 O7 S2 | c1cc(cc(c1.... |
60 | 1KAV | Ki = 1.5 uM | FEP | C18 H20 F4 O6 P2 | c1cc(ccc1C.... |
61 | 2NT7 | Ki = 0.3 uM | 902 | C25 H25 Br N6 O5 S2 | c1ccc(cc1).... |
62 | 1C87 | Ki = 63 uM | OPA | C10 H9 N O6 S | C1COCc2c1c.... |
63 | 5KAB | - | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
64 | 2H4K | Ki = 3.2 uM | 509 | C13 H9 Br O5 S | c1ccc(cc1).... |
65 | 1G7G | Ki = 0.25 uM | INX | C30 H37 N3 O10 | CCCCCNC(=O.... |
66 | 5T19 | - | 73U | C16 H17 N3 O3 S | Cc1ccc(cc1.... |
67 | 1C86 | Ki = 20 uM | OPA | C10 H9 N O6 S | C1COCc2c1c.... |
68 | 2H4G | Ki = 0.3 uM | 694 | C13 H9 Br O6 S | c1cc(ccc1c.... |
69 | 5KA1 | Kd = 33 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
70 | 2BGE | ic50 = 1608 uM | T2D | C8 H8 N2 O3 S | c1ccc(cc1).... |
71 | 1PXH | - | SNA | C32 H41 F4 N5 O13 P2 S | c1cc(ccc1C.... |
72 | 2QBP | Ki = 0.004 uM | 527 | C25 H25 Br N2 O7 S2 | c1ccc(cc1).... |
73 | 1Q6M | ic50 = 0.013 uM | P27 | C29 H23 F6 N3 O6 P2 | c1ccc2c(c1.... |
74 | 2VEW | ic50 = 64 nM | IZ3 | C27 H22 F2 N4 O5 S2 | c1ccc(c(c1.... |
75 | 2B07 | Ki = 0.37 uM | 598 | C25 H24 N2 O7 S3 | c1ccc(cc1).... |
76 | 3I7Z | - | ASP ALA ASP GLU TYR LEU | n/a | n/a |
77 | 1EEN | - | ALA ASP PBF PTR LEU ILE PRO | n/a | n/a |
78 | 1LQF | - | BGD | C32 H34 F4 N4 O12 P2 | c1ccc(cc1).... |
79 | 2BGD | ic50 = 2.47 uM | T1D | C15 H14 N2 O4 S | COc1ccc(cc.... |
80 | 1T49 | ic50 = 22 uM | 892 | C23 H18 Br2 N2 O7 S2 | CCc1c(c2cc.... |
81 | 2NTA | Ki = 16 uM | 521 | C12 H9 Cl N2 O3 S2 | c1ccc(cc1).... |
82 | 1NWL | - | 964 | C19 H27 N5 O5 S2 | CC(=O)NCCS.... |
83 | 2VEY | ic50 = 43 nM | IZ5 | C29 H29 F N4 O5 S2 | c1ccc(cc1).... |
84 | 5KA7 | Kd = 45 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
85 | 2FJM | ic50 = 142 nM | 073 | C32 H28 F2 N3 O5 P | COC(=O)c1c.... |
86 | 1GFY | - | COL | C10 H9 N O5 S2 | C1CSCc2c1c.... |
87 | 1NZ7 | - | 901 | C32 H40 N4 O10 S | CCc1cc(ccc.... |
88 | 3CWE | ic50 = 0.12 uM | 825 | C22 H18 Br F2 O4 P | c1ccc(cc1).... |
89 | 2CNG | ic50 = 110 nM | IZE | C21 H16 F6 N4 O4 S | c1cc(ccc1C.... |
90 | 2CM8 | ic50 = 1350 nM | F16 | C9 H7 N O4 S | c1cc(cc(c1.... |
91 | 1BZJ | Ki = 22 uM | PIC | C12 H9 F2 O5 P | c1cc(cc2c1.... |
92 | 2F6W | - | UN3 | C10 H11 N3 O3 S | Cn1c(cc(n1.... |
93 | 1NO6 | - | 794 | C19 H13 N O5 | c1ccc2c(c1.... |
94 | 1C84 | Ki = 9.9 uM | 761 | C13 H9 N O5 | c1ccc2cc(c.... |
95 | 5KA9 | Kd = 39 uM | OTA | C10 H10 N2 O5 S | C1CNCc2c1c.... |
96 | 4GE6 | Ki = 34 nM | B26 | C42 H45 Br F2 I N6 O11 P | Cc1cc(ccc1.... |
97 | 4GE5 | ic50 = 0.27 uM | A89 | C30 H31 Br F2 I N4 O7 P | Cc1cc(ccc1.... |
98 | 4GE2 | ic50 = 0.9 uM | 75A | C24 H28 F2 I N4 O7 P | CC(=O)N[C@.... |
99 | 3D44 | - | LEU ASP GLU PTR VAL ALA THR ARG | n/a | n/a |
100 | 3D42 | - | LEU THR GLU PTR VAL ALA THR ARG | n/a | n/a |
101 | 3O5X | ic50 = 5.5 uM | JZG | C33 H27 N5 O4 | Cn1c2cc(c(.... |
102 | 4RDD | ic50 = 16.8 uM | 3LU | C21 H22 N3 O8 S2 | c1ccc(cc1).... |
103 | 4RH5 | Kd = 127.3 nM | PHE SER ALA PTR PRO SER GLU GLU ASP | n/a | n/a |
104 | 6BMU | - | DZV | C23 H17 Cl N4 O3 | COc1cccc(c.... |
105 | 6BMX | - | DYV | C29 H24 Cl N5 O6 | COc1cccc(c.... |
106 | 6MDD | ic50 = 47 uM | JE7 | C12 H8 Cl2 N4 S | c1cc(c(c(c.... |
107 | 6BMV | - | DZS | C23 H15 Cl N4 O4 | c1ccc(c(c1.... |
108 | 6MD9 | - | JEJ | C22 H20 Cl N3 O2 | CN1C(=Cc2c.... |
109 | 6BN5 | - | DZJ | C17 H11 Cl N2 O2 S | c1ccc(cc1).... |
110 | 6BMY | - | DYV | C29 H24 Cl N5 O6 | COc1cccc(c.... |
111 | 6MDC | ic50 = 0.036 uM | JEA | C23 H29 Cl N8 O2 | C[C@H]1[C@.... |
112 | 5EHR | Kd = 73 nM | 5OD | C16 H19 Cl2 N5 | CC1(CCN(CC.... |
113 | 6MD7 | ic50 = 0.181 uM | JE1 | C17 H20 F3 N5 O S | CC1(CCN(CC.... |
114 | 6BMW | - | DZS | C23 H15 Cl N4 O4 | c1ccc(c(c1.... |
115 | 6BMR | - | DZV | C23 H17 Cl N4 O3 | COc1cccc(c.... |
116 | 6CMR | - | 5OD | C16 H19 Cl2 N5 | CC1(CCN(CC.... |
117 | 6MDA | - | JED | C20 H14 Br N3 O2 | Cc1ccc(cc1.... |
118 | 7JVN | ic50 = 0.029 uM | VKP | C16 H19 Cl2 N5 S | CC1(CCN(CC.... |
119 | 6MDB | ic50 = 0.064 uM | JE4 | C18 H20 Cl2 N6 O | CC1(CCN(CC.... |
120 | 5EHP | ic50 = 12 uM | 5OA | C16 H19 Cl2 N5 | C[C@@H]1CN.... |
121 | 7JVM | ic50 = 0.011 uM | VKS | C18 H24 Cl N7 O S | C[C@H]1[C@.... |
122 | 3QCH | ic50 = 3.3 uM | NX2 | C13 H11 Cl2 N O3 S3 | CS(=O)(=O).... |
123 | 3QCI | ic50 = 3.8 uM | NX3 | C18 H14 Cl2 N2 O3 S3 | c1cc(cc(c1.... |
124 | 3QCJ | ic50 = 0.5 uM | NX4 | C20 H15 Cl2 N O6 S3 | COc1ccc(cc.... |
125 | 3QCL | ic50 = 4 uM | NXV | C18 H14 Cl2 O3 S | c1cc(c(cc1.... |
126 | 3QCE | Ki = 2.5 uM | NXY | C12 H8 Cl2 O2 S2 | c1cc(c(cc1.... |
127 | 3QCM | - | NXW | C27 H25 Cl2 N3 O3 S | CNCCNCC(=O.... |
128 | 3QCF | Ki = 2.5 uM | NXY | C12 H8 Cl2 O2 S2 | c1cc(c(cc1.... |
129 | 3QCG | - | NX1 | C12 H8 Br Cl O2 S2 | c1cc(c(cc1.... |
130 | 3QCK | ic50 = 5.8 uM | NX5 | C14 H10 Cl2 O2 S | c1ccc(c(c1.... |
131 | 5OVX | Kd = 31.4 uM | AY5 | C20 H17 Cl2 O5 P | c1cc(cc(c1.... |
132 | 6H8R | - | FWB | C10 H12 F3 N O | C[C@@H](Cc.... |
133 | 5OW1 | Kd = 70.4 uM | AY8 | C19 H21 F2 O4 P | c1cc(cc(c1.... |
134 | 4J51 | ic50 = 0.259 uM | N75 | C28 H20 Cl N O6 | c1cc(cc(c1.... |
135 | 2I5X | - | UA5 | C8 H11 N O3 S | CCc1ccc(cc.... |
136 | 2I4H | - | UA1 | C24 H32 N4 O8 S | CC(C)(C)OC.... |
137 | 2H02 | ic50 = 0.32 uM | 2UN | C19 H21 N O7 S | COC(=O)C(C.... |
138 | 2I4G | - | UA1 | C24 H32 N4 O8 S | CC(C)(C)OC.... |
139 | 2H04 | ic50 = 0.07 uM | 4UN | C21 H21 N5 O5 S | Cc1nc(no1).... |
140 | 2H03 | ic50 = 0.09 uM | 3UN | C21 H32 N2 O9 S | CCOC(=O)C(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | UN3 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | JSX | 0.9324 |
2 | 5F8 | 0.9316 |
3 | SNJ | 0.9309 |
4 | D25 | 0.9305 |
5 | D1G | 0.9297 |
6 | MMJ | 0.9294 |
7 | 3C5 | 0.9281 |
8 | AVA | 0.9280 |
9 | X6W | 0.9248 |
10 | F40 | 0.9241 |
11 | 0LO | 0.9218 |
12 | SYD | 0.9215 |
13 | S1D | 0.9209 |
14 | 6DQ | 0.9207 |
15 | 49P | 0.9199 |
16 | K4T | 0.9194 |
17 | 1ER | 0.9181 |
18 | Q4G | 0.9175 |
19 | FZ6 | 0.9172 |
20 | P4L | 0.9169 |
21 | 3CX | 0.9169 |
22 | NIF | 0.9167 |
23 | 5FL | 0.9165 |
24 | A6W | 0.9163 |
25 | 4FF | 0.9161 |
26 | HKK | 0.9159 |
27 | VM1 | 0.9151 |
28 | FCW | 0.9147 |
29 | 8CC | 0.9143 |
30 | FZ0 | 0.9141 |
31 | 90G | 0.9138 |
32 | N9M | 0.9137 |
33 | D2G | 0.9133 |
34 | IQQ | 0.9129 |
35 | A9B | 0.9126 |
36 | 0DF | 0.9123 |
37 | 1OT | 0.9122 |
38 | 2D2 | 0.9119 |
39 | WLH | 0.9117 |
40 | V2Z | 0.9107 |
41 | LNN | 0.9102 |
42 | PIQ | 0.9099 |
43 | 5B2 | 0.9098 |
44 | U7E | 0.9097 |
45 | NK5 | 0.9097 |
46 | D26 | 0.9086 |
47 | 78Y | 0.9086 |
48 | 0K7 | 0.9080 |
49 | 3F4 | 0.9078 |
50 | 1V4 | 0.9077 |
51 | VBC | 0.9076 |
52 | SZ5 | 0.9074 |
53 | 28A | 0.9074 |
54 | 4AU | 0.9071 |
55 | 7L4 | 0.9069 |
56 | RGK | 0.9069 |
57 | VFM | 0.9066 |
58 | WVV | 0.9064 |
59 | AUV | 0.9053 |
60 | S0J | 0.9046 |
61 | HHB | 0.9046 |
62 | S62 | 0.9043 |
63 | E42 | 0.9041 |
64 | G14 | 0.9038 |
65 | L5D | 0.9038 |
66 | IK1 | 0.9035 |
67 | ZZA | 0.9035 |
68 | M4N | 0.9030 |
69 | KWV | 0.9026 |
70 | 4G2 | 0.9025 |
71 | 1V3 | 0.9023 |
72 | DXK | 0.9022 |
73 | 5DE | 0.9022 |
74 | LIG | 0.9021 |
75 | 5F5 | 0.9016 |
76 | 60L | 0.9015 |
77 | JF5 | 0.9013 |
78 | 0UL | 0.9008 |
79 | 0NX | 0.9005 |
80 | 1XS | 0.9001 |
81 | 5WK | 0.8997 |
82 | 5C1 | 0.8997 |
83 | 3DE | 0.8995 |
84 | 1HP | 0.8994 |
85 | SSY | 0.8994 |
86 | DFL | 0.8992 |
87 | U4J | 0.8991 |
88 | MKN | 0.8991 |
89 | AJ1 | 0.8990 |
90 | JMG | 0.8986 |
91 | HH6 | 0.8983 |
92 | PUE | 0.8983 |
93 | P7V | 0.8981 |
94 | 1V1 | 0.8980 |
95 | 25F | 0.8979 |
96 | 5TZ | 0.8978 |
97 | JVD | 0.8978 |
98 | 20D | 0.8977 |
99 | 6QT | 0.8974 |
100 | 531 | 0.8972 |
101 | 0OM | 0.8965 |
102 | RKV | 0.8964 |
103 | D9Z | 0.8960 |
104 | A73 | 0.8958 |
105 | 0MB | 0.8954 |
106 | Q2S | 0.8950 |
107 | 2GE | 0.8949 |
108 | 5TO | 0.8947 |
109 | YE6 | 0.8946 |
110 | 6C4 | 0.8944 |
111 | 6C5 | 0.8942 |
112 | GJG | 0.8939 |
113 | BZM | 0.8936 |
114 | UMP | 0.8936 |
115 | L1T | 0.8934 |
116 | 7EH | 0.8932 |
117 | DDC | 0.8928 |
118 | 6FG | 0.8926 |
119 | 3D8 | 0.8925 |
120 | DFV | 0.8925 |
121 | AVX | 0.8923 |
122 | TEF | 0.8923 |
123 | 1CM | 0.8920 |
124 | X6P | 0.8919 |
125 | 90M | 0.8917 |
126 | LEL | 0.8917 |
127 | VGS | 0.8916 |
128 | 9XZ | 0.8915 |
129 | 5KN | 0.8911 |
130 | NKI | 0.8911 |
131 | 5P3 | 0.8907 |
132 | L02 | 0.8906 |
133 | ZAR | 0.8905 |
134 | C4E | 0.8904 |
135 | 7KE | 0.8903 |
136 | QTD | 0.8902 |
137 | LFQ | 0.8901 |
138 | A7Q | 0.8900 |
139 | P4T | 0.8897 |
140 | 9CE | 0.8892 |
141 | U55 | 0.8890 |
142 | 657 | 0.8888 |
143 | J1K | 0.8888 |
144 | KLE | 0.8888 |
145 | 6C9 | 0.8888 |
146 | 69W | 0.8884 |
147 | 3GX | 0.8883 |
148 | LC1 | 0.8883 |
149 | EV2 | 0.8883 |
150 | 5ZM | 0.8882 |
151 | 833 | 0.8876 |
152 | WDW | 0.8876 |
153 | 22T | 0.8874 |
154 | 3S9 | 0.8874 |
155 | 1SF | 0.8872 |
156 | 7G2 | 0.8870 |
157 | 6NZ | 0.8869 |
158 | RVE | 0.8868 |
159 | II4 | 0.8866 |
160 | 5E5 | 0.8865 |
161 | 6DE | 0.8863 |
162 | 6MW | 0.8862 |
163 | BVS | 0.8862 |
164 | M3W | 0.8862 |
165 | 1AJ | 0.8860 |
166 | 9FH | 0.8859 |
167 | FYR | 0.8857 |
168 | 3AK | 0.8856 |
169 | 272 | 0.8855 |
170 | VT3 | 0.8854 |
171 | GHQ | 0.8854 |
172 | KCH | 0.8854 |
173 | KOH | 0.8850 |
174 | 28B | 0.8848 |
175 | 1FE | 0.8846 |
176 | 68B | 0.8845 |
177 | SNV | 0.8844 |
178 | 6F3 | 0.8840 |
179 | PB2 | 0.8838 |
180 | 6C8 | 0.8838 |
181 | PTR | 0.8835 |
182 | 08C | 0.8835 |
183 | 2GQ | 0.8835 |
184 | XEV | 0.8832 |
185 | 108 | 0.8832 |
186 | U14 | 0.8831 |
187 | 6PG | 0.8830 |
188 | 6JO | 0.8830 |
189 | 52F | 0.8828 |
190 | 122 | 0.8828 |
191 | L15 | 0.8827 |
192 | L2K | 0.8827 |
193 | RPN | 0.8825 |
194 | ALA PHE | 0.8823 |
195 | 5NN | 0.8822 |
196 | 1ZC | 0.8818 |
197 | XI7 | 0.8818 |
198 | 3WL | 0.8817 |
199 | LWS | 0.8816 |
200 | FCD | 0.8816 |
201 | 1R5 | 0.8815 |
202 | 9RM | 0.8814 |
203 | KU1 | 0.8814 |
204 | NAL | 0.8808 |
205 | 91F | 0.8803 |
206 | EWG | 0.8800 |
207 | 795 | 0.8800 |
208 | T21 | 0.8800 |
209 | ODK | 0.8799 |
210 | S45 | 0.8797 |
211 | PZX | 0.8797 |
212 | 0SX | 0.8796 |
213 | BXS | 0.8795 |
214 | VFJ | 0.8795 |
215 | NIY | 0.8794 |
216 | 92Y | 0.8787 |
217 | FX5 | 0.8784 |
218 | TCR | 0.8780 |
219 | 4CN | 0.8780 |
220 | 9JT | 0.8777 |
221 | L03 | 0.8776 |
222 | AZY | 0.8772 |
223 | 0LA | 0.8771 |
224 | PHE ALA | 0.8771 |
225 | 9F5 | 0.8770 |
226 | MS0 | 0.8767 |
227 | 0OK | 0.8764 |
228 | KW7 | 0.8762 |
229 | RYJ | 0.8761 |
230 | P93 | 0.8761 |
231 | 2GD | 0.8759 |
232 | 5H6 | 0.8759 |
233 | 121 | 0.8758 |
234 | 801 | 0.8758 |
235 | KWB | 0.8753 |
236 | CBE | 0.8753 |
237 | AQ1 | 0.8753 |
238 | 2OX | 0.8749 |
239 | 9X3 | 0.8749 |
240 | BFL | 0.8748 |
241 | 1OU | 0.8748 |
242 | QR2 | 0.8747 |
243 | 27F | 0.8745 |
244 | 1Q2 | 0.8745 |
245 | W8L | 0.8744 |
246 | J84 | 0.8743 |
247 | LI7 | 0.8743 |
248 | LR2 | 0.8743 |
249 | IDZ | 0.8742 |
250 | U12 | 0.8735 |
251 | AJG | 0.8734 |
252 | 2LW | 0.8733 |
253 | 8D6 | 0.8732 |
254 | Q8G | 0.8729 |
255 | BSU | 0.8726 |
256 | E9L | 0.8725 |
257 | TR4 | 0.8722 |
258 | LG6 | 0.8722 |
259 | 6XC | 0.8721 |
260 | LL1 | 0.8721 |
261 | A63 | 0.8714 |
262 | MQR | 0.8713 |
263 | MGB | 0.8713 |
264 | 92O | 0.8711 |
265 | YZ9 | 0.8710 |
266 | CDJ | 0.8709 |
267 | QKU | 0.8709 |
268 | H2W | 0.8705 |
269 | RF2 | 0.8703 |
270 | VFG | 0.8701 |
271 | 3SU | 0.8700 |
272 | 6P3 | 0.8698 |
273 | 1FL | 0.8697 |
274 | D1Y | 0.8697 |
275 | 27K | 0.8696 |
276 | 2QU | 0.8695 |
277 | HSA | 0.8694 |
278 | NPX | 0.8693 |
279 | 4F8 | 0.8691 |
280 | Q8D | 0.8691 |
281 | 120 | 0.8690 |
282 | 6FR | 0.8690 |
283 | IPJ | 0.8690 |
284 | NU3 | 0.8688 |
285 | YE7 | 0.8685 |
286 | 37E | 0.8680 |
287 | MT6 | 0.8678 |
288 | RK4 | 0.8677 |
289 | NYJ | 0.8675 |
290 | EQW | 0.8675 |
291 | TBJ | 0.8673 |
292 | SWX | 0.8669 |
293 | 4GU | 0.8668 |
294 | F6R | 0.8668 |
295 | 0SY | 0.8662 |
296 | 20N | 0.8660 |
297 | FMQ | 0.8660 |
298 | RI2 | 0.8658 |
299 | EYY | 0.8654 |
300 | 6JM | 0.8654 |
301 | 15Q | 0.8650 |
302 | 3CA | 0.8650 |
303 | EAJ | 0.8648 |
304 | D8Q | 0.8648 |
305 | RKN | 0.8647 |
306 | JCQ | 0.8647 |
307 | A6Z | 0.8645 |
308 | RA7 | 0.8642 |
309 | MUK | 0.8640 |
310 | LZ5 | 0.8640 |
311 | NPS | 0.8637 |
312 | FDQ | 0.8634 |
313 | NIR | 0.8634 |
314 | 4UM | 0.8633 |
315 | BXZ | 0.8633 |
316 | B2T | 0.8632 |
317 | 1HR | 0.8631 |
318 | B7H | 0.8628 |
319 | GF7 | 0.8628 |
320 | 6SD | 0.8627 |
321 | TRP | 0.8627 |
322 | CUQ | 0.8621 |
323 | 97K | 0.8620 |
324 | 1UZ | 0.8615 |
325 | 47V | 0.8614 |
326 | C0W | 0.8614 |
327 | J38 | 0.8609 |
328 | AGP | 0.8609 |
329 | ZRK | 0.8608 |
330 | 9KL | 0.8608 |
331 | M28 | 0.8608 |
332 | UAY | 0.8604 |
333 | 57D | 0.8603 |
334 | MQS | 0.8598 |
335 | E6Q | 0.8598 |
336 | B1J | 0.8592 |
337 | HA6 | 0.8590 |
338 | 4HG | 0.8587 |
339 | NQ7 | 0.8584 |
340 | IOP | 0.8583 |
341 | PRO LEU | 0.8583 |
342 | K7H | 0.8574 |
343 | JGY | 0.8570 |
344 | AD6 | 0.8567 |
345 | M6R | 0.8566 |
346 | BBY | 0.8564 |
347 | 363 | 0.8554 |
348 | 8YH | 0.8554 |
349 | W1G | 0.8550 |
350 | UN9 | 0.8543 |
351 | B4L | 0.8542 |
352 | 549 | 0.8542 |
353 | Q0K | 0.8535 |
354 | AH6 | 0.8531 |
355 | 2XY | 0.8522 |
This union binding pocket(no: 1) in the query (biounit: 2cne.bio1) has 37 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |