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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 2 families. | |||||
1 | 3CPA | - | GLY TYR | n/a | n/a |
2 | 1F57 | Ki = 2.3 uM | DCY | C3 H7 N O2 S | C([C@H](C(.... |
3 | 1CPS | Ki = 0.22 uM | CPM | C11 H16 N2 O2 S | CS(=N)(=N).... |
4 | 2CTC | Ki = 0.13 mM | HFA | C9 H10 O3 | c1ccc(cc1).... |
5 | 2RFH | Ki = 0.15 uM | 23N | C10 H11 N O4 | c1ccc(cc1).... |
6 | 1HDQ | Ki = 1.5 uM | INF | C10 H12 N2 O4 | c1ccc(cc1).... |
7 | 1IY7 | Ki = 0.64 uM | CXA | C9 H12 N2 O4 S | c1ccc(cc1).... |
8 | 3FX6 | Ki = 0.16 uM | BPX | C12 H15 N O6 | c1ccc(cc1).... |
9 | 8CPA | Ki = 710 pM | AGF | C21 H25 N2 O8 P | C[C@@H](C(.... |
10 | 1HEE | Ki = 4.6 uM | LHY | C10 H12 N2 O4 | c1ccc(cc1).... |
11 | 1HDU | Ki = 19 uM | ING | C10 H12 N2 O3 | c1ccc(cc1).... |
12 | 7CPA | Ki = 11 fM | FVF | C30 H35 N2 O8 P | CC(C)[C@H].... |
13 | 6CPA | Ki = 3 pM | ZAF | C22 H27 N2 O8 P | C[C@@H](C(.... |
14 | 1CBX | Ki = 0.45 uM | BZS | C11 H12 O4 | c1ccc(cc1).... |
15 | 1PCA | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
16 | 2PCU | - | PHE ASN ARG PRO VAL | n/a | n/a |
17 | 2V77 | Ki = 8.7 uM | PAY | C12 H18 O8 | C[C@@H](C[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 223 families. | |||||
1 | 1NSA | - | BEN | C7 H8 N2 | [H]/N=C(c1.... |
2 | 4UIB | ic50 = 0.001 uM | GWX | C26 H46 N4 O4 | C[C@@]12CC.... |
3 | 2PIZ | ic50 = 170 nM | 606 | C19 H24 N3 O4 P | [H]/N=C(/N.... |
4 | 5LRG | - | 73N DLY VAL 73O MAA PHE | n/a | n/a |
5 | 1ZG7 | - | P20 | C10 H12 Cl N3 O2 S | c1cc(c(cc1.... |
6 | 2PJ4 | ic50 = 13 nM | 414 | C24 H31 N4 O7 P | [H]/N=C(/N.... |
7 | 2PJ8 | ic50 = 18 nM | 17A | C26 H31 N2 O6 P S | CC(C)[C@H].... |
8 | 4UIA | ic50 = 0.19 uM | FH9 | C21 H40 N4 O4 | CC(C)CCNC(.... |
9 | 2PJ9 | ic50 = 12 nM | 281 | C20 H25 N4 O6 P S2 | CC(C)[C@H].... |
10 | 1ZG9 | - | L06 | C7 H15 N3 O2 S | C(C[C@@H](.... |
11 | 2JEW | Ki = 206 nM | 720 | C12 H21 N3 O2 | CCCn1cc(nc.... |
12 | 2PJ5 | ic50 = 15 nM | 11B | C23 H31 N4 O7 P | [H]/N=C(/N.... |
13 | 3WC5 | - | DDK | C8 H17 N O2 Se | C(CC[C@@H].... |
14 | 2PJC | ic50 = 1.9 nM | 343 | C30 H36 N5 O9 P | [H]/N=C(/N.... |
15 | 2PJA | ic50 = 2.2 nM | 33Z | C31 H38 N5 O7 P | [H]/N=C(/N.... |
16 | 1ZG8 | - | L98 | C10 H13 N3 O2 S | c1cc(cc(c1.... |
17 | 3WC7 | - | EF1 | C21 H35 N2 O5 P | CC(C)[C@H].... |
18 | 2PJ2 | ic50 = 12 nM | 864 | C22 H29 N2 O6 P | CC(C)[C@H].... |
19 | 5LRK | - | 73N DLY IIL 73O MAA PHE | n/a | n/a |
20 | 2PJ3 | ic50 = 6.6 nM | 86A | C22 H29 N4 O6 P | [H]/N=C(/N.... |
21 | 2PIY | ic50 = 20 nM | 528 | C23 H33 N2 O6 P S | CC(C)[C@H].... |
22 | 2PJ0 | ic50 = 8.1 nM | 922 | C21 H27 N4 O7 P | [H]/N=C(/N.... |
23 | 3WAB | - | DDW | C8 H17 N O2 S | C(CC[C@@H].... |
24 | 2PJB | ic50 = 19 nM | 983 | C31 H40 N3 O8 P S | CC(C)[C@H].... |
25 | 2PJ1 | ic50 = 9.7 nM | 578 | C21 H27 N2 O7 P | CC(C)[C@H].... |
26 | 5LRJ | - | 73P DLY VAL 73O MAA PHE | n/a | n/a |
27 | 2PJ6 | ic50 = 49 nM | 059 | C22 H31 N2 O6 P S | CC(C)[C@H].... |
28 | 5ZEQ | - | 9B3 | C9 H11 Cl N2 O2 Se | c1c(cnc(c1.... |
29 | 2PJ7 | ic50 = 17 nM | 235 | C20 H27 N2 O6 P S | CC(C)[C@H].... |
30 | 3CPA | - | GLY TYR | n/a | n/a |
31 | 1F57 | Ki = 2.3 uM | DCY | C3 H7 N O2 S | C([C@H](C(.... |
32 | 1CPS | Ki = 0.22 uM | CPM | C11 H16 N2 O2 S | CS(=N)(=N).... |
33 | 2CTC | Ki = 0.13 mM | HFA | C9 H10 O3 | c1ccc(cc1).... |
34 | 2RFH | Ki = 0.15 uM | 23N | C10 H11 N O4 | c1ccc(cc1).... |
35 | 1HDQ | Ki = 1.5 uM | INF | C10 H12 N2 O4 | c1ccc(cc1).... |
36 | 1IY7 | Ki = 0.64 uM | CXA | C9 H12 N2 O4 S | c1ccc(cc1).... |
37 | 3FX6 | Ki = 0.16 uM | BPX | C12 H15 N O6 | c1ccc(cc1).... |
38 | 8CPA | Ki = 710 pM | AGF | C21 H25 N2 O8 P | C[C@@H](C(.... |
39 | 1HEE | Ki = 4.6 uM | LHY | C10 H12 N2 O4 | c1ccc(cc1).... |
40 | 1HDU | Ki = 19 uM | ING | C10 H12 N2 O3 | c1ccc(cc1).... |
41 | 7CPA | Ki = 11 fM | FVF | C30 H35 N2 O8 P | CC(C)[C@H].... |
42 | 6CPA | Ki = 3 pM | ZAF | C22 H27 N2 O8 P | C[C@@H](C(.... |
43 | 1CBX | Ki = 0.45 uM | BZS | C11 H12 O4 | c1ccc(cc1).... |
44 | 1PCA | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
45 | 4P10 | - | 2B8 | C14 H23 N3 O2 | CCCn1cnc2c.... |
46 | 2PCU | - | PHE ASN ARG PRO VAL | n/a | n/a |
47 | 2V77 | Ki = 8.7 uM | PAY | C12 H18 O8 | C[C@@H](C[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GLY TYR | 1 | 1 |
2 | VAL TYR | 0.581818 | 0.809524 |
3 | GLU GLU GLN GLU GLU TYR | 0.484848 | 0.795455 |
4 | ASP ASP ASP ASP TYR | 0.476923 | 0.813953 |
5 | 3NF | 0.471698 | 0.714286 |
6 | JGM | 0.464286 | 0.607843 |
7 | SER GLN ASN TYR | 0.426667 | 0.755102 |
8 | TYR GLN PHE | 0.424658 | 0.777778 |
9 | LYS TYR LYS | 0.422535 | 0.804348 |
10 | TYC | 0.42 | 0.725 |
11 | TYR PRO TYR | 0.418919 | 0.631579 |
12 | GLY GLU GLU GLU GLY GLU CYS TYR | 0.414634 | 0.847826 |
13 | TYR | 0.411765 | 0.65 |
14 | DTY | 0.411765 | 0.65 |
15 | GLY ASP | 0.408163 | 0.775 |
16 | PRO GLY VAL TYR | 0.4 | 0.75 |
17 | THR ASN GLU PHE TYR PHE | 0.4 | 0.729167 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ALA PHE | 0.9383 |
2 | LHY | 0.9288 |
3 | GLY PHE | 0.9281 |
4 | ING | 0.9258 |
5 | BZS | 0.9227 |
6 | CXA | 0.9223 |
7 | SQY | 0.9214 |
8 | ACE PHE | 0.9205 |
9 | 2B4 | 0.9082 |
10 | CPM | 0.8988 |
11 | TH4 | 0.8969 |
12 | BPX | 0.8944 |
13 | 23N | 0.8943 |
14 | 0OP | 0.8877 |
15 | WLH | 0.8836 |
16 | CLM | 0.8823 |
17 | UM3 | 0.8793 |
18 | 9B3 | 0.8788 |
19 | EBP | 0.8787 |
20 | IC9 | 0.8770 |
21 | AAG | 0.8769 |
22 | BZM | 0.8735 |
23 | 613 | 0.8723 |
24 | 720 | 0.8711 |
25 | HHV | 0.8710 |
26 | BRX | 0.8707 |
27 | IPO | 0.8705 |
28 | JI2 | 0.8675 |
29 | 3IP | 0.8669 |
30 | GLY NIY | 0.8645 |
31 | FT2 | 0.8639 |
32 | 6FR | 0.8627 |
33 | NK5 | 0.8625 |
34 | HRS | 0.8575 |
35 | 1ZC | 0.8514 |
This union binding pocket(no: 1) in the query (biounit: 7cpa.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |