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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 | 4O0Z | ic50 = 0.057 uM | 2RM | C22 H16 F2 N2 O3 S | c1cc2ccc(c.... |
2 | 5KIT | ic50 = 0.013 uM | 6TA | C21 H30 N4 O3 | CC(C)(C)OC.... |
3 | 3DKJ | - | UNU | C7 H7 N O | c1ccc(cc1).... |
4 | 4L4L | - | 1XC | C26 H25 F2 N3 O10 P S | c1cc(ccc1C.... |
5 | 2GVG | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
6 | 4LVB | - | 20N | C12 H14 N2 O2 | CC(=O)Nc1c.... |
7 | 4N9D | ic50 = 0.019 uM | 2HJ | C23 H25 N3 O3 S | CC(C)(C)c1.... |
8 | 4M6P | ic50 = 0.054 uM | 20R | C20 H16 N4 O3 S | c1ccc(cc1).... |
9 | 4LVG | - | 20O | C21 H18 N2 O3 S | c1ccc(cc1).... |
10 | 4O10 | ic50 = 0.078 uM | 2QF | C22 H16 F2 N2 O3 S | c1cc2cc(cc.... |
11 | 4O28 | ic50 = 0.029 uM | 1QS | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
12 | 4LV9 | - | 20J | C8 H7 Cl N2 O2 S | CC1=Nc2ccc.... |
13 | 3DKL | - | PRP | C5 H13 O14 P3 | C([C@@H]1[.... |
14 | 4LVD | - | 1EB | C10 H10 N2 O3 | c1cc(ccc1N.... |
15 | 2H3D | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
16 | 4O1B | ic50 = 0.385 uM | DGB | C24 H29 N3 O2 | c1ccc(cc1).... |
17 | 5NSD | - | 96Q | C35 H29 F3 N4 O3 | c1cc(ccc1c.... |
18 | 4O13 | ic50 = 0.015 uM | 2P1 | C21 H15 F3 N4 O3 S | c1cc(cc(c1.... |
19 | 4JR5 | ic50 = 0.007 uM | 1LS | C18 H22 N4 O2 S2 | c1cc(cnc1).... |
20 | 3DGR | - | A12 | C11 H17 N5 O9 P2 | c1nc(c2c(n.... |
21 | 2E5C | - | PRP | C5 H13 O14 P3 | C([C@@H]1[.... |
22 | 4LTS | ic50 = 4.4 nM | LTS | C21 H16 F3 N5 O3 S | c1cc(cc(c1.... |
23 | 5U2N | - | 7TA | C23 H26 N4 O2 | CC(C)C(=O).... |
24 | 4JNM | ic50 = 3 nM | 1LJ | C19 H18 N4 O3 S | c1ccc(cc1).... |
25 | 4N9C | Kd = 126 uM | 2ZM | C7 H5 N3 O2 | c1cc2c(cc1.... |
26 | 4KFO | - | 1QS | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
27 | 4L4M | ic50 = 0.01 uM | 1XD | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
28 | 3DHD | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
29 | 4O12 | ic50 = 0.002 uM | 2QG | C19 H22 Cl N5 O | c1cc(ccc1O.... |
30 | 4M6Q | ic50 = 0.0061 uM | 20T | C26 H24 F3 N4 O10 P S | c1cc(cc(c1.... |
31 | 4KFN | - | 1QR | C20 H22 N4 O3 S | c1cc(ccc1C.... |
32 | 2E5D | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
33 | 4WQ6 | ic50 = 0.026 uM | 3TQ | C24 H29 N3 O3 S | CC(C)CN1CC.... |
34 | 4O15 | ic50 = 0.095 uM | 2P1 | C21 H15 F3 N4 O3 S | c1cc(cc(c1.... |
35 | 4O1D | ic50 = 0.024 uM | DGB | C24 H29 N3 O2 | c1ccc(cc1).... |
36 | 5UPF | Ki = 2.5 nM | 8HV | C24 H26 F N3 O3 | CC(C)(C(=O.... |
37 | 4LVF | - | 20P | C15 H14 N2 O | c1ccc(cc1).... |
38 | 4LWW | ic50 = 29 nM | LWW | C21 H17 N3 O3 S | c1ccc(cc1).... |
39 | 5UPE | Ki = 9 nM | 8HY | C25 H23 N3 O2 | c1ccc(cc1).... |
40 | 3DHF | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
41 | 4LVA | - | 20M | C22 H28 N6 O4 S2 | c1cc(ccc1C.... |
42 | 4O16 | - | 1XC | C26 H25 F2 N3 O10 P S | c1cc(ccc1C.... |
43 | 6PEB | ic50 = 2.7 nM | OE4 | C24 H20 N4 O3 | c1ccc2c(c1.... |
44 | 5WI0 | ic50 = 360 uM | AQ1 | C13 H14 F N3 O | CCCC1=CC(=.... |
45 | 4N9E | ic50 = 0.015 uM | 2HL | C26 H25 N5 O2 | c1ccc(cc1).... |
46 | 5U2M | - | 7T7 | C21 H23 N3 O3 | c1ccc2c(c1.... |
47 | 5WI1 | ic50 = 10 uM | AOY | C12 H13 N O2 | c1ccc(cc1).... |
48 | 4KFP | ic50 = 0.01 uM | 1R7 | C25 H30 N4 O4 S | c1cc(ccc1C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 4O0Z | ic50 = 0.057 uM | 2RM | C22 H16 F2 N2 O3 S | c1cc2ccc(c.... |
2 | 5KIT | ic50 = 0.013 uM | 6TA | C21 H30 N4 O3 | CC(C)(C)OC.... |
3 | 3DKJ | - | UNU | C7 H7 N O | c1ccc(cc1).... |
4 | 4L4L | - | 1XC | C26 H25 F2 N3 O10 P S | c1cc(ccc1C.... |
5 | 2GVG | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
6 | 4LVB | - | 20N | C12 H14 N2 O2 | CC(=O)Nc1c.... |
7 | 4N9D | ic50 = 0.019 uM | 2HJ | C23 H25 N3 O3 S | CC(C)(C)c1.... |
8 | 4M6P | ic50 = 0.054 uM | 20R | C20 H16 N4 O3 S | c1ccc(cc1).... |
9 | 4LVG | - | 20O | C21 H18 N2 O3 S | c1ccc(cc1).... |
10 | 4O10 | ic50 = 0.078 uM | 2QF | C22 H16 F2 N2 O3 S | c1cc2cc(cc.... |
11 | 4O28 | ic50 = 0.029 uM | 1QS | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
12 | 4LV9 | - | 20J | C8 H7 Cl N2 O2 S | CC1=Nc2ccc.... |
13 | 3DKL | - | PRP | C5 H13 O14 P3 | C([C@@H]1[.... |
14 | 4LVD | - | 1EB | C10 H10 N2 O3 | c1cc(ccc1N.... |
15 | 2H3D | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
16 | 4O1B | ic50 = 0.385 uM | DGB | C24 H29 N3 O2 | c1ccc(cc1).... |
17 | 5NSD | - | 96Q | C35 H29 F3 N4 O3 | c1cc(ccc1c.... |
18 | 4O13 | ic50 = 0.015 uM | 2P1 | C21 H15 F3 N4 O3 S | c1cc(cc(c1.... |
19 | 4JR5 | ic50 = 0.007 uM | 1LS | C18 H22 N4 O2 S2 | c1cc(cnc1).... |
20 | 3DGR | - | A12 | C11 H17 N5 O9 P2 | c1nc(c2c(n.... |
21 | 2E5C | - | PRP | C5 H13 O14 P3 | C([C@@H]1[.... |
22 | 4LTS | ic50 = 4.4 nM | LTS | C21 H16 F3 N5 O3 S | c1cc(cc(c1.... |
23 | 5U2N | - | 7TA | C23 H26 N4 O2 | CC(C)C(=O).... |
24 | 4JNM | ic50 = 3 nM | 1LJ | C19 H18 N4 O3 S | c1ccc(cc1).... |
25 | 4N9C | Kd = 126 uM | 2ZM | C7 H5 N3 O2 | c1cc2c(cc1.... |
26 | 4KFO | - | 1QS | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
27 | 4L4M | ic50 = 0.01 uM | 1XD | C21 H15 F2 N3 O3 S | c1cc(ccc1C.... |
28 | 3DHD | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
29 | 4O12 | ic50 = 0.002 uM | 2QG | C19 H22 Cl N5 O | c1cc(ccc1O.... |
30 | 4M6Q | ic50 = 0.0061 uM | 20T | C26 H24 F3 N4 O10 P S | c1cc(cc(c1.... |
31 | 4KFN | - | 1QR | C20 H22 N4 O3 S | c1cc(ccc1C.... |
32 | 2E5D | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
33 | 4WQ6 | ic50 = 0.026 uM | 3TQ | C24 H29 N3 O3 S | CC(C)CN1CC.... |
34 | 4O15 | ic50 = 0.095 uM | 2P1 | C21 H15 F3 N4 O3 S | c1cc(cc(c1.... |
35 | 4O1D | ic50 = 0.024 uM | DGB | C24 H29 N3 O2 | c1ccc(cc1).... |
36 | 5UPF | Ki = 2.5 nM | 8HV | C24 H26 F N3 O3 | CC(C)(C(=O.... |
37 | 4LVF | - | 20P | C15 H14 N2 O | c1ccc(cc1).... |
38 | 4LWW | ic50 = 29 nM | LWW | C21 H17 N3 O3 S | c1ccc(cc1).... |
39 | 5UPE | Ki = 9 nM | 8HY | C25 H23 N3 O2 | c1ccc(cc1).... |
40 | 3DHF | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
41 | 4LVA | - | 20M | C22 H28 N6 O4 S2 | c1cc(ccc1C.... |
42 | 4O16 | - | 1XC | C26 H25 F2 N3 O10 P S | c1cc(ccc1C.... |
43 | 6PEB | ic50 = 2.7 nM | OE4 | C24 H20 N4 O3 | c1ccc2c(c1.... |
44 | 5WI0 | ic50 = 360 uM | AQ1 | C13 H14 F N3 O | CCCC1=CC(=.... |
45 | 4N9E | ic50 = 0.015 uM | 2HL | C26 H25 N5 O2 | c1ccc(cc1).... |
46 | 5U2M | - | 7T7 | C21 H23 N3 O3 | c1ccc2c(c1.... |
47 | 5WI1 | ic50 = 10 uM | AOY | C12 H13 N O2 | c1ccc(cc1).... |
48 | 4KFP | ic50 = 0.01 uM | 1R7 | C25 H30 N4 O4 S | c1cc(ccc1C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NMN | 1 | 1 |
2 | NNR | 0.693548 | 0.818182 |
3 | NCN | 0.647887 | 0.892308 |
4 | A7R | 0.56383 | 0.863014 |
5 | NAD IBO | 0.524752 | 0.861111 |
6 | 8ID | 0.524752 | 0.807692 |
7 | NAD TDB | 0.524752 | 0.861111 |
8 | NGD | 0.514563 | 0.831169 |
9 | NHD | 0.509434 | 0.875 |
10 | NAD | 0.509434 | 0.875 |
11 | NAJ | 0.504762 | 0.875 |
12 | NDO | 0.491071 | 0.888889 |
13 | NAP | 0.486726 | 0.888889 |
14 | NFD | 0.486239 | 0.828947 |
15 | NBP | 0.465517 | 0.831169 |
16 | DND | 0.461538 | 0.851351 |
17 | A3D | 0.421053 | 0.863014 |
18 | N01 | 0.417391 | 0.849315 |
19 | AMP NAD | 0.415929 | 0.849315 |
20 | CH | 0.407407 | 0.849315 |
21 | NA0 | 0.404959 | 0.876712 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | IMP | 0.9419 |
2 | AMP | 0.9397 |
3 | RVP | 0.9374 |
4 | G | 0.9355 |
5 | CNU | 0.9351 |
6 | 5HM | 0.9278 |
7 | 5GP | 0.9252 |
8 | DU | 0.9234 |
9 | U5P | 0.9211 |
10 | TMP | 0.9201 |
11 | 5FU | 0.9200 |
12 | 5BU | 0.9196 |
13 | U | 0.9194 |
14 | FMP | 0.9162 |
15 | 5HU | 0.9159 |
16 | TKW | 0.9155 |
17 | XMP | 0.9153 |
18 | UMP | 0.9150 |
19 | C | 0.9141 |
20 | C2R | 0.9140 |
21 | C5P | 0.9138 |
22 | SRA | 0.9132 |
23 | IMU | 0.9114 |
24 | 71V | 0.9111 |
25 | IRP | 0.9110 |
26 | UP6 | 0.9110 |
27 | UFP | 0.9107 |
28 | PFU | 0.9106 |
29 | AMZ | 0.9103 |
30 | G7M | 0.9103 |
31 | NYM | 0.9096 |
32 | NIA | 0.9094 |
33 | QBT | 0.9086 |
34 | DG | 0.9085 |
35 | MZP | 0.9079 |
36 | FDM | 0.9069 |
37 | 5IU | 0.9061 |
38 | D5M | 0.9052 |
39 | 9L3 | 0.9051 |
40 | BRU | 0.9049 |
41 | AS | 0.9036 |
42 | FNU | 0.9035 |
43 | DA | 0.9008 |
44 | DUS | 0.8994 |
45 | DGP | 0.8993 |
46 | PSU | 0.8984 |
47 | 8OP | 0.8974 |
48 | 6MA | 0.8968 |
49 | E8B | 0.8968 |
50 | DCM | 0.8961 |
51 | QIU | 0.8958 |
52 | H2U | 0.8953 |
53 | 16B | 0.8943 |
54 | CAR | 0.8941 |
55 | 6MZ | 0.8935 |
56 | 8OG | 0.8916 |
57 | 8GM | 0.8911 |
58 | BVP | 0.8907 |
59 | 8BR | 0.8900 |
60 | ZAS | 0.8897 |
61 | EFX | 0.8895 |
62 | A3N | 0.8893 |
63 | U4S | 0.8887 |
64 | 6CG | 0.8886 |
65 | T3S | 0.8869 |
66 | MLO | 0.8864 |
67 | FN5 | 0.8844 |
68 | N5O | 0.8840 |
69 | J7C | 0.8828 |
70 | FYK | 0.8826 |
71 | 6OG | 0.8819 |
72 | 6RE | 0.8810 |
73 | UMC | 0.8805 |
74 | ICR | 0.8801 |
75 | D4M | 0.8796 |
76 | 2DT | 0.8796 |
77 | DC | 0.8795 |
78 | AIR | 0.8790 |
79 | Z8B | 0.8784 |
80 | DDN | 0.8782 |
81 | 8EQ | 0.8772 |
82 | 5CM | 0.8762 |
83 | NEC | 0.8748 |
84 | BMP | 0.8735 |
85 | 7D5 | 0.8726 |
86 | 1BJ | 0.8724 |
87 | MTA | 0.8711 |
88 | DOC | 0.8711 |
89 | MTM | 0.8697 |
90 | 3F5 | 0.8693 |
91 | EU2 | 0.8688 |
92 | BMQ | 0.8685 |
93 | O7E | 0.8674 |
94 | ATM | 0.8654 |
95 | U3S | 0.8651 |
96 | U1S | 0.8644 |
97 | CZV | 0.8640 |
98 | K6B | 0.8635 |
99 | FGR | 0.8633 |
100 | LIT | 0.8632 |
101 | NUP | 0.8628 |
102 | SU1 | 0.8614 |
103 | IRN | 0.8613 |
104 | U2S | 0.8610 |
105 | 4ZK | 0.8594 |
106 | S5P | 0.8568 |
107 | MCF | 0.8552 |
108 | ADP | 0.8537 |
109 | 581 | 0.8533 |
This union binding pocket(no: 1) in the query (biounit: 4o12.bio1) has 107 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4o12.bio1) has 126 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |