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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 8 families. | |||||
1 | 3SKK | - | 4U7 | C7 H15 B F2 N O5 | [B-](CCCC[.... |
2 | 3GN0 | Ki = 3.9 mM | DMO | C6 H12 F2 N2 O2 | C(CC(C(F)F.... |
3 | 1WVA | Kd = 270 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
4 | 3KV2 | Kd = 47.51 nM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
5 | 2PHO | Kd > 0.1 mM | TSZ | C H5 N3 S | C(=S)(N)NN |
6 | 6V7D | ic50 = 22 nM | QR4 | C11 H24 B N2 O5 | [B-](CCC[C.... |
7 | 4IE1 | - | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
8 | 3MFW | Ki = 300 uM | B3U | C6 H10 N4 O2 | c1c([nH]c(.... |
9 | 3LP4 | Kd = 13100 nM | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
10 | 3GMZ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
11 | 4GSZ | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
12 | 3SJT | - | 5AB | C7 H17 B N O5 | [B-](CCCC[.... |
13 | 2PLL | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
14 | 3MFV | Ki = 3000 uM | Z70 | C7 H12 N4 O2 | c1c([nH]c(.... |
15 | 4GSV | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
16 | 3DJ8 | - | EXY | C8 H15 N O3 | C1[C@H](O1.... |
17 | 1WVB | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
18 | 4HWW | ic50 = 223 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
19 | 3E6V | Kd = 147 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
20 | 3THH | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
21 | 6V7E | ic50 = 2 nM | QRA | C12 H24 B N2 O5 | [B-](CCC[C.... |
22 | 3LP7 | Kd = 3600 nM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
23 | 2AEB | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
24 | 3THJ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
25 | 6V7F | ic50 = 14 nM | QRJ | C12 H26 B N2 O5 | [B-](CCC[C.... |
26 | 3F80 | Kd = 60 uM | 6HN | C6 H12 N2 O4 | C(CC[N+](=.... |
27 | 3E6K | Kd = 7000 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
28 | 4HXQ | ic50 = 60 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
29 | 4GWD | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
30 | 6V7C | ic50 = 29 nM | QR1 | C11 H24 B N2 O5 | [B-](CCC[C.... |
31 | 4I06 | ic50 = 67 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
32 | 4IXV | ic50 = 240 nM | XA1 | C18 H29 B Cl N2 O5 | [B-](CCCC[.... |
33 | 4IE3 | ic50 = 980 nM | 1EE | C13 H28 B N2 O6 | [B-](CCCC[.... |
34 | 4IE2 | ic50 = 4500 nM | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
35 | 4HZE | ic50 = 509 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
36 | 6Q37 | ic50 = 440 nM | HE8 | C8 H18 B N2 O5 | [B-](CCC[C.... |
37 | 6Q39 | ic50 = 16 nM | HDQ | C14 H29 B N3 O5 | [B-](CCC[C.... |
38 | 4IXU | ic50 = 23 nM | 38I | C20 H30 B Cl2 N2 O5 | [B-](CCCC[.... |
39 | 1T5G | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
40 | 1D3V | Kd = 0.11 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
41 | 1HQG | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
42 | 1T4T | ic50 < 400 uM | DIR | C4 H10 N4 O3 | C([C@@H](C.... |
43 | 1T5F | Ki = 60 uM | DHH | C7 H15 N O4 | C(CCC(O)O).... |
44 | 1P8R | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
45 | 1HQ5 | Kd = 2.22 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
46 | 3E9B | Ki = 4500 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 4Q3S | Kd = 0.26 uM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
2 | 4Q42 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
3 | 4Q40 | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
4 | 4Q3U | Kd = 0.36 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
5 | 4Q41 | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
6 | 4Q3Q | Kd = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
7 | 4Q3T | Kd = 0.33 uM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
8 | 3SKK | - | 4U7 | C7 H15 B F2 N O5 | [B-](CCCC[.... |
9 | 3GN0 | Ki = 3.9 mM | DMO | C6 H12 F2 N2 O2 | C(CC(C(F)F.... |
10 | 1WVA | Kd = 270 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
11 | 3KV2 | Kd = 47.51 nM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
12 | 2PHO | Kd > 0.1 mM | TSZ | C H5 N3 S | C(=S)(N)NN |
13 | 6V7D | ic50 = 22 nM | QR4 | C11 H24 B N2 O5 | [B-](CCC[C.... |
14 | 4IE1 | - | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
15 | 3MFW | Ki = 300 uM | B3U | C6 H10 N4 O2 | c1c([nH]c(.... |
16 | 3LP4 | Kd = 13100 nM | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
17 | 3GMZ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
18 | 4GSZ | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
19 | 3SJT | - | 5AB | C7 H17 B N O5 | [B-](CCCC[.... |
20 | 2PLL | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
21 | 3MFV | Ki = 3000 uM | Z70 | C7 H12 N4 O2 | c1c([nH]c(.... |
22 | 4GSV | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
23 | 3DJ8 | - | EXY | C8 H15 N O3 | C1[C@H](O1.... |
24 | 1WVB | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
25 | 4HWW | ic50 = 223 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
26 | 3E6V | Kd = 147 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
27 | 3THH | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
28 | 6V7E | ic50 = 2 nM | QRA | C12 H24 B N2 O5 | [B-](CCC[C.... |
29 | 3LP7 | Kd = 3600 nM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
30 | 2AEB | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
31 | 3THJ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
32 | 6V7F | ic50 = 14 nM | QRJ | C12 H26 B N2 O5 | [B-](CCC[C.... |
33 | 3F80 | Kd = 60 uM | 6HN | C6 H12 N2 O4 | C(CC[N+](=.... |
34 | 3E6K | Kd = 7000 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
35 | 4HXQ | ic50 = 60 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
36 | 4GWD | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
37 | 6V7C | ic50 = 29 nM | QR1 | C11 H24 B N2 O5 | [B-](CCC[C.... |
38 | 4I06 | ic50 = 67 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
39 | 4IXV | ic50 = 240 nM | XA1 | C18 H29 B Cl N2 O5 | [B-](CCCC[.... |
40 | 4IE3 | ic50 = 980 nM | 1EE | C13 H28 B N2 O6 | [B-](CCCC[.... |
41 | 4IE2 | ic50 = 4500 nM | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
42 | 4HZE | ic50 = 509 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
43 | 6Q37 | ic50 = 440 nM | HE8 | C8 H18 B N2 O5 | [B-](CCC[C.... |
44 | 6Q39 | ic50 = 16 nM | HDQ | C14 H29 B N3 O5 | [B-](CCC[C.... |
45 | 4IXU | ic50 = 23 nM | 38I | C20 H30 B Cl2 N2 O5 | [B-](CCCC[.... |
46 | 4IU4 | Ki ~ 10 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
47 | 4IU1 | Ki ~ 50 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
48 | 4IU5 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
49 | 4IU0 | Ki = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
50 | 1T5G | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
51 | 1D3V | Kd = 0.11 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
52 | 1HQG | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
53 | 1T4T | ic50 < 400 uM | DIR | C4 H10 N4 O3 | C([C@@H](C.... |
54 | 1T5F | Ki = 60 uM | DHH | C7 H15 N O4 | C(CCC(O)O).... |
55 | 1P8R | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
56 | 1HQ5 | Kd = 2.22 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
57 | 3E9B | Ki = 4500 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
58 | 5ZEE | - | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
59 | 5ZEF | - | NVA | C5 H11 N O2 | CCC[C@@H](.... |
60 | 5CEV | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
61 | 3CEV | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | S2C | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ABH | 0.9679 |
2 | M3L | 0.9386 |
3 | 5AB | 0.9365 |
4 | 6HN | 0.9358 |
5 | CIR | 0.9325 |
6 | ARG | 0.9322 |
7 | DAR | 0.9322 |
8 | NPI | 0.9247 |
9 | DHH | 0.9247 |
10 | EXY | 0.9235 |
11 | 1PS | 0.9232 |
12 | HAR | 0.9223 |
13 | WT2 | 0.9203 |
14 | 4JK | 0.9183 |
15 | ALY | 0.9170 |
16 | MLY | 0.9164 |
17 | TZP | 0.9154 |
18 | GGB | 0.9146 |
19 | HRG | 0.9131 |
20 | JX7 | 0.9130 |
21 | 26P | 0.9081 |
22 | VUR | 0.9080 |
23 | 3KJ | 0.9079 |
24 | DA2 | 0.9070 |
25 | NOT | 0.9044 |
26 | FB6 | 0.8992 |
27 | LPA | 0.8981 |
28 | RGP | 0.8967 |
29 | PML | 0.8952 |
30 | KAP | 0.8942 |
31 | API | 0.8941 |
32 | 6CL | 0.8940 |
33 | 3CX | 0.8936 |
34 | 4DI | 0.8925 |
35 | TEG | 0.8915 |
36 | KPV | 0.8889 |
37 | 19N | 0.8877 |
38 | 5KJ | 0.8876 |
39 | GVA | 0.8859 |
40 | G3M | 0.8858 |
41 | OJD | 0.8856 |
42 | GHQ | 0.8852 |
43 | NNH | 0.8808 |
44 | TBJ | 0.8781 |
45 | MLZ | 0.8781 |
46 | PLP | 0.8780 |
47 | A5P | 0.8753 |
48 | 6C5 | 0.8742 |
49 | 4U7 | 0.8689 |
50 | PLR | 0.8679 |
51 | SNR | 0.8661 |
52 | 3H2 | 0.8644 |
53 | 1OV | 0.8638 |
54 | SLZ | 0.8637 |
55 | 0QA | 0.8635 |
56 | 5TO | 0.8581 |
57 | ZIP | 0.8576 |
58 | AOY | 0.8530 |
This union binding pocket(no: 1) in the query (biounit: 1d3v.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1d3v.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 1d3v.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 1d3v.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1WOG | 16D | 39.3443 |
2 | 1WOG | 16D | 39.3443 |
This union binding pocket(no: 5) in the query (biounit: 1d3v.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 1d3v.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |