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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 | F16 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | T2D | 0.9410 |
2 | CK2 | 0.9384 |
3 | 79W | 0.9299 |
4 | B2Y | 0.9268 |
5 | 1A7 | 0.9248 |
6 | 7QS | 0.9232 |
7 | TT4 | 0.9221 |
8 | CK1 | 0.9210 |
9 | BP3 | 0.9197 |
10 | 7UZ | 0.9163 |
11 | X11 | 0.9159 |
12 | 2B4 | 0.9158 |
13 | W29 | 0.9142 |
14 | WOE | 0.9124 |
15 | 46P | 0.9106 |
16 | 6HX | 0.9099 |
17 | JRB | 0.9097 |
18 | XDK | 0.9096 |
19 | NCT | 0.9081 |
20 | A7K | 0.9080 |
21 | R20 | 0.9075 |
22 | BNL | 0.9073 |
23 | 6HO | 0.9068 |
24 | D3G | 0.9065 |
25 | HNL | 0.9053 |
26 | 9UL | 0.9044 |
27 | L5V | 0.9031 |
28 | K80 | 0.9029 |
29 | EAJ | 0.9023 |
30 | CH9 | 0.9013 |
31 | QUS | 0.8996 |
32 | VM1 | 0.8995 |
33 | HJH | 0.8989 |
34 | BPY | 0.8984 |
35 | TI7 | 0.8983 |
36 | M1Z | 0.8979 |
37 | HX4 | 0.8973 |
38 | JF6 | 0.8971 |
39 | 9W5 | 0.8970 |
40 | GVG | 0.8966 |
41 | AUV | 0.8959 |
42 | L13 | 0.8959 |
43 | BZE | 0.8957 |
44 | PJW | 0.8948 |
45 | HFA | 0.8944 |
46 | 6J9 | 0.8943 |
47 | DUR | 0.8929 |
48 | WVV | 0.8927 |
49 | HNH | 0.8926 |
50 | DHZ | 0.8924 |
51 | LL1 | 0.8921 |
52 | DNB | 0.8918 |
53 | B21 | 0.8917 |
54 | 9B3 | 0.8912 |
55 | 0NX | 0.8911 |
56 | L5D | 0.8911 |
57 | 5JT | 0.8902 |
58 | AVI | 0.8901 |
59 | 1L5 | 0.8900 |
60 | MPV | 0.8899 |
61 | F01 | 0.8899 |
62 | JGB | 0.8899 |
63 | IQQ | 0.8896 |
64 | B2T | 0.8885 |
65 | 7QD | 0.8881 |
66 | AWE | 0.8881 |
67 | PHE | 0.8876 |
68 | C0H | 0.8873 |
69 | X6P | 0.8872 |
70 | BZS | 0.8869 |
71 | BTM | 0.8869 |
72 | 7VP | 0.8868 |
73 | KCH | 0.8866 |
74 | B4O | 0.8864 |
75 | GFE | 0.8860 |
76 | HNK | 0.8856 |
77 | CTN | 0.8853 |
78 | BBY | 0.8850 |
79 | X48 | 0.8850 |
80 | 92G | 0.8847 |
81 | 5VL | 0.8846 |
82 | MOK | 0.8844 |
83 | 1WC | 0.8844 |
84 | SV4 | 0.8840 |
85 | DCZ | 0.8840 |
86 | DTR | 0.8839 |
87 | URI | 0.8839 |
88 | BPS | 0.8837 |
89 | ING | 0.8833 |
90 | THM | 0.8832 |
91 | AOT | 0.8832 |
92 | 61O | 0.8831 |
93 | KYN | 0.8830 |
94 | MXD | 0.8830 |
95 | 363 | 0.8826 |
96 | DC5 | 0.8825 |
97 | 2JM | 0.8823 |
98 | F69 | 0.8821 |
99 | SY4 | 0.8811 |
100 | BP6 | 0.8807 |
101 | FCD | 0.8806 |
102 | SQP | 0.8803 |
103 | 28A | 0.8797 |
104 | PQT | 0.8797 |
105 | 1SF | 0.8796 |
106 | M3E | 0.8794 |
107 | U2Z | 0.8794 |
108 | NFA | 0.8785 |
109 | DPN | 0.8784 |
110 | TCC | 0.8782 |
111 | 4G2 | 0.8777 |
112 | G14 | 0.8777 |
113 | JWS | 0.8776 |
114 | YOF | 0.8774 |
115 | CCV | 0.8772 |
116 | MJ5 | 0.8768 |
117 | DAH | 0.8767 |
118 | 23N | 0.8764 |
119 | ACE PHE | 0.8762 |
120 | S2P | 0.8762 |
121 | 1ZC | 0.8759 |
122 | 2GD | 0.8757 |
123 | RLG | 0.8755 |
124 | A9P | 0.8753 |
125 | 3CR | 0.8752 |
126 | IYR | 0.8751 |
127 | BCK | 0.8750 |
128 | MPK | 0.8750 |
129 | C53 | 0.8747 |
130 | FTV | 0.8743 |
131 | ALE | 0.8742 |
132 | IA2 | 0.8739 |
133 | TRP | 0.8738 |
134 | CH8 | 0.8735 |
135 | 5AE | 0.8733 |
136 | 4LV | 0.8732 |
137 | 49O | 0.8730 |
138 | NIY | 0.8729 |
139 | NZ3 | 0.8724 |
140 | 9FH | 0.8723 |
141 | II4 | 0.8712 |
142 | 2D2 | 0.8711 |
143 | 1Z6 | 0.8710 |
144 | 1KN | 0.8708 |
145 | 1XA | 0.8706 |
146 | TB8 | 0.8706 |
147 | 977 | 0.8706 |
148 | PF1 | 0.8704 |
149 | 2F6 | 0.8704 |
150 | 88R | 0.8701 |
151 | 5BT | 0.8696 |
152 | 50C | 0.8695 |
153 | KTJ | 0.8694 |
154 | GZ2 | 0.8691 |
155 | 5MD | 0.8690 |
156 | FPL | 0.8689 |
157 | GNW | 0.8689 |
158 | NZ2 | 0.8688 |
159 | KJM | 0.8686 |
160 | 61M | 0.8683 |
161 | PZ8 | 0.8677 |
162 | AVA | 0.8670 |
163 | ID2 | 0.8664 |
164 | 1Z8 | 0.8664 |
165 | 3YQ | 0.8661 |
166 | H70 | 0.8659 |
167 | JF8 | 0.8657 |
168 | PIR | 0.8652 |
169 | 3B4 | 0.8643 |
170 | XDE | 0.8641 |
171 | MMS | 0.8635 |
172 | 4PN | 0.8632 |
173 | Q06 | 0.8623 |
174 | HF2 | 0.8623 |
175 | ACE TRP | 0.8620 |
176 | PBQ | 0.8610 |
177 | 3NF | 0.8607 |
178 | ZZA | 0.8603 |
179 | EAT | 0.8601 |
180 | 4FF | 0.8596 |
181 | 0GA | 0.8593 |
182 | 1ER | 0.8592 |
183 | TCL | 0.8591 |
184 | D2G | 0.8587 |
185 | A9O | 0.8584 |
186 | 89J | 0.8578 |
187 | TZM | 0.8577 |
188 | ODK | 0.8566 |
189 | 2LT | 0.8556 |
190 | 5E5 | 0.8551 |
191 | S2T | 0.8535 |
192 | ID8 | 0.8533 |
193 | 9CE | 0.8527 |
194 | 3VQ | 0.8527 |
195 | FB4 | 0.8521 |
This union binding pocket(no: 1) in the query (biounit: 2cne.bio1) has 37 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |