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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 41 families. | |||||
1 | 5K1F | Ki = 16.2 uM | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
2 | 5K1D | Ki = 20.8 uM | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 23 families. | |||||
1 | 1L2S | Ki = 26 uM | STC | C11 H8 Cl N O4 S2 | c1cc(ccc1N.... |
2 | 4OLD | - | 2UZ | C7 H10 N2 O4 S | C1C=C(NC(S.... |
3 | 4JXW | Ki = 19 uM | 1MW | C15 H15 N O6 S2 | c1cc(ccc1C.... |
4 | 4KZ8 | Ki = 1.6 mM | 1U6 | C8 H12 N2 O2 S | CCN1C(=O)C.... |
5 | 2HDU | Ki = 5 mM | F12 | C7 H7 N O3 S | CC(=O)Nc1c.... |
6 | 1KVL | - | KCP | C14 H16 N2 O5 S2 | CC1=C(N[C@.... |
7 | 1PI5 | Ki = 17 nM | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
8 | 2R9W | Ki = 8 uM | 23C | C22 H15 N O6 | c1ccc2c(c1.... |
9 | 2PU2 | Ki = 37 uM | DK2 | C18 H13 N O7 | c1cc(ccc1C.... |
10 | 1XGJ | Ki = 1 uM | HTC | C12 H9 N O7 S2 | c1cc(c(cc1.... |
11 | 1PI4 | Ki = 37 nM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
12 | 1XGI | Ki = 14 uM | NST | C11 H8 N2 O6 S2 | c1cc(cc(c1.... |
13 | 3GV9 | Ki = 7.5 mM | GV9 | C7 H7 N O3 S | CC(=O)Nc1c.... |
14 | 1O07 | - | MXG | C24 H36 N6 O9 S | C[C@@H](C(.... |
15 | 3GTC | Ki = 4.5 mM | GTC | C9 H13 N3 O2 S | C1CC[C@H](.... |
16 | 4KZ3 | Ki = 1.7 mM | 1U1 | C5 H4 Cl N O4 S2 | c1c(c(sc1C.... |
17 | 4KZ7 | Ki = 3.2 mM | 1U5 | C10 H14 O4 | C[C@]12CC[.... |
18 | 2HDR | Ki = 19 mM | 4A3 | C7 H7 N O3 | c1cc(c(cc1.... |
19 | 1LL9 | - | AXL | C16 H21 N3 O5 S | CC1([C@@H].... |
20 | 4JXS | Ki = 18 uM | 18U | C13 H11 N O6 S2 | c1cc(ccc1C.... |
21 | 2R9X | Ki = 14 uM | WH6 | C23 H17 N O6 | c1ccc2c(c1.... |
22 | 4KZ4 | Ki = 0.07 mM | 4A1 | C10 H13 N O4 S | CCCS(=O)(=.... |
23 | 6T5Y | ic50 = 7.6 uM | C8V | C13 H23 N5 O7 S | C1C[C@H](C.... |
24 | 4KZB | Ki = 1.3 mM | NZ3 | C10 H13 N O4 S | C[C@H](C(=.... |
25 | 1L0G | - | GLC FRU | n/a | n/a |
26 | 1MY8 | Ki = 0.035 uM | SM3 | C13 H14 B N O3 S | B([C@H](c1.... |
27 | 2HDS | Ki = 10 mM | 4MB | C8 H9 N O4 S | CS(=O)(=O).... |
28 | 4OKP | - | 2V0 | C8 H12 N2 O4 S | CC1=C(N[C@.... |
29 | 3GRJ | Ki = 1 mM | G14 | C10 H8 N2 O2 | c1ccc(cc1).... |
30 | 4KZ5 | Ki < 10 mM | 1U3 | C13 H11 Cl N2 O4 | Cc1c(c(no1.... |
31 | 3GVB | Ki = 2.6 mM | 3GV | C11 H11 N O4 | c1ccc(c(c1.... |
32 | 4KZ9 | - | 1U7 | C15 H21 N O | c1ccc(cc1).... |
33 | 3GR2 | Ki = 3 mM | GF4 | C7 H10 N6 O | CCC1=C(NN(.... |
34 | 3GSG | Ki = 2 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
35 | 6TPM | ic50 = 6.61 uM | MK7 | C12 H22 N4 O6 S | C1C[C@H](N.... |
36 | 4JXV | Ki = 31 uM | 1MU | C14 H13 N O6 S2 | c1cc(ccc1C.... |
37 | 2HDQ | Ki = 40 mM | C21 | C5 H4 O2 S | c1cc(sc1)C.... |
38 | 4KZ6 | Ki = 0.8 mM | ZB6 | C10 H17 N O3 S | C[C@@H]1CC.... |
39 | 3GQZ | Ki = 6.7 mM | GF7 | C13 H13 N O4 | CC(=O)c1cc.... |
40 | 5JOC | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
41 | 4KZA | Ki = 0.2 mM | NZ9 | C8 H9 N O4 S2 | c1csc(c1S(.... |
42 | 6PWM | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
43 | 6PWL | - | GLY | C2 H5 N O2 | C(C(=O)O)N |
44 | 6KA5 | - | 1S7 | C15 H16 N2 O5 S2 | CO[C@@](C=.... |
45 | 5K1F | Ki = 16.2 uM | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
46 | 5K1D | Ki = 20.8 uM | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | G | 1 | 1 |
2 | 5GP | 1 | 1 |
3 | GDP | 0.828947 | 0.986486 |
4 | GP3 | 0.815789 | 0.960526 |
5 | GP2 | 0.805195 | 0.948052 |
6 | GTP | 0.797468 | 0.986486 |
7 | GNH | 0.794872 | 0.973333 |
8 | G2P | 0.777778 | 0.948052 |
9 | GMV | 0.775 | 0.960526 |
10 | GCP | 0.765432 | 0.960526 |
11 | G1R | 0.765432 | 0.973333 |
12 | GAV | 0.759036 | 0.948052 |
13 | GSP | 0.756098 | 0.935897 |
14 | GNP | 0.756098 | 0.960526 |
15 | 9GM | 0.756098 | 0.960526 |
16 | ALF 5GP | 0.753086 | 0.9 |
17 | GDP BEF | 0.743902 | 0.947368 |
18 | GTP MG | 0.73494 | 0.972973 |
19 | GMP | 0.732394 | 0.866667 |
20 | GPG | 0.724138 | 0.948052 |
21 | G2R | 0.712644 | 0.948052 |
22 | GDP ALF | 0.701149 | 0.9 |
23 | GDP AF3 | 0.701149 | 0.9 |
24 | GKE | 0.692308 | 0.948052 |
25 | GDC | 0.692308 | 0.948052 |
26 | Y9Z | 0.692308 | 0.890244 |
27 | GDD | 0.692308 | 0.948052 |
28 | YGP | 0.681319 | 0.9125 |
29 | G3A | 0.677419 | 0.960526 |
30 | G5P | 0.670213 | 0.960526 |
31 | KB7 | 0.666667 | 0.8375 |
32 | GFB | 0.666667 | 0.948052 |
33 | GDR | 0.666667 | 0.948052 |
34 | GTG | 0.666667 | 0.924051 |
35 | 6CK | 0.659574 | 0.924051 |
36 | 3GP | 0.65 | 0.959459 |
37 | JB2 | 0.645833 | 0.948052 |
38 | GKD | 0.645833 | 0.948052 |
39 | GDX | 0.639175 | 0.960526 |
40 | GPD | 0.639175 | 0.9125 |
41 | GDP 7MG | 0.635417 | 0.923077 |
42 | G3D | 0.617977 | 0.972973 |
43 | U2G | 0.617647 | 0.924051 |
44 | KBD | 0.612903 | 0.8375 |
45 | 2GP | 0.609756 | 0.946667 |
46 | IMP | 0.609756 | 0.972603 |
47 | JB3 | 0.607843 | 0.935897 |
48 | CG2 | 0.605769 | 0.924051 |
49 | G4P | 0.604396 | 0.972973 |
50 | DG | 0.60241 | 0.922078 |
51 | DGP | 0.60241 | 0.922078 |
52 | NGD | 0.601942 | 0.948052 |
53 | FEG | 0.601942 | 0.890244 |
54 | ZGP | 0.596154 | 0.879518 |
55 | 0O2 | 0.595745 | 0.972973 |
56 | KBJ | 0.587629 | 0.807229 |
57 | 2MD | 0.584906 | 0.879518 |
58 | G7M | 0.583333 | 0.960526 |
59 | CAG | 0.583333 | 0.869048 |
60 | MGD | 0.568807 | 0.879518 |
61 | DBG | 0.566372 | 0.935897 |
62 | MD1 | 0.5625 | 0.879518 |
63 | PGD | 0.5625 | 0.9125 |
64 | P2G | 0.55814 | 0.894737 |
65 | FE9 | 0.553571 | 0.784946 |
66 | P1G | 0.545455 | 0.883117 |
67 | GH3 | 0.542553 | 0.96 |
68 | I2C FE2 CMO CMO | 0.539823 | 0.818182 |
69 | TPG | 0.53913 | 0.829545 |
70 | GPX | 0.53125 | 0.933333 |
71 | DGI | 0.527473 | 0.910256 |
72 | G1R G1R | 0.525862 | 0.911392 |
73 | PGD O | 0.521368 | 0.83908 |
74 | DGT | 0.521277 | 0.910256 |
75 | G4M | 0.520325 | 0.869048 |
76 | AKW | 0.513761 | 0.878049 |
77 | G C | 0.513514 | 0.911392 |
78 | 93A | 0.511364 | 0.821429 |
79 | IDP | 0.505495 | 0.959459 |
80 | MGQ | 0.505155 | 0.948052 |
81 | C2R | 0.5 | 0.893333 |
82 | A | 0.5 | 0.905405 |
83 | BGO | 0.5 | 0.911392 |
84 | AMZ | 0.5 | 0.905405 |
85 | AMP | 0.5 | 0.905405 |
86 | AIR | 0.493671 | 0.890411 |
87 | MGV | 0.49 | 0.901235 |
88 | QBQ | 0.489362 | 0.972973 |
89 | SGP | 0.488889 | 0.8375 |
90 | NIA | 0.488095 | 0.8375 |
91 | GPC | 0.474138 | 0.890244 |
92 | GGM | 0.473684 | 0.888889 |
93 | 71V | 0.47191 | 0.85 |
94 | R5I | 0.46875 | 0.933333 |
95 | MGP | 0.46875 | 0.948052 |
96 | R7I | 0.46875 | 0.933333 |
97 | C2E | 0.468085 | 0.933333 |
98 | PCG | 0.468085 | 0.945946 |
99 | 35G | 0.468085 | 0.945946 |
100 | G1G | 0.466102 | 0.9125 |
101 | 7RA | 0.465909 | 0.918919 |
102 | FAI | 0.465909 | 0.905405 |
103 | AAM | 0.465909 | 0.905405 |
104 | RMB | 0.465909 | 0.813333 |
105 | 1RB | 0.465116 | 0.824324 |
106 | 6G0 | 0.463918 | 0.948052 |
107 | 5GP 5GP | 0.463158 | 0.894737 |
108 | RBZ | 0.45977 | 0.815789 |
109 | UCG | 0.459016 | 0.923077 |
110 | APC G U | 0.458333 | 0.897436 |
111 | IMO | 0.449438 | 0.866667 |
112 | 6MZ | 0.444444 | 0.868421 |
113 | IRN | 0.443038 | 0.808219 |
114 | PMO | 0.43956 | 0.792208 |
115 | 7RP | 0.438202 | 0.864865 |
116 | NYZ | 0.4375 | 0.923077 |
117 | GTA | 0.436364 | 0.924051 |
118 | JLN | 0.433333 | 0.88 |
119 | P2P | 0.433333 | 0.842105 |
120 | CZF | 0.43299 | 0.92 |
121 | XMP | 0.428571 | 0.907895 |
122 | M7G A2M G | 0.427586 | 0.818182 |
123 | PGS | 0.425532 | 0.804878 |
124 | RVP | 0.423529 | 0.84 |
125 | G2Q | 0.423077 | 0.948052 |
126 | ADP | 0.419355 | 0.906667 |
127 | ABM | 0.417582 | 0.857143 |
128 | 45A | 0.417582 | 0.857143 |
129 | A2D | 0.417582 | 0.881579 |
130 | PRT | 0.416667 | 0.945946 |
131 | GUO | 0.415842 | 0.932432 |
132 | AT4 | 0.414894 | 0.871795 |
133 | AMP MG | 0.411111 | 0.866667 |
134 | CA0 | 0.410526 | 0.883117 |
135 | 2SA | 0.41 | 0.871795 |
136 | OK8 | 0.41 | 0.87013 |
137 | 1YD | 0.409091 | 0.933333 |
138 | 4BW | 0.409091 | 0.933333 |
139 | BA3 | 0.408602 | 0.881579 |
140 | AP2 | 0.408602 | 0.871795 |
141 | A12 | 0.408602 | 0.871795 |
142 | 6C6 | 0.408163 | 0.825 |
143 | 25A | 0.407767 | 0.906667 |
144 | NOS | 0.406977 | 0.813333 |
145 | ATP | 0.40625 | 0.906667 |
146 | KG4 | 0.40625 | 0.883117 |
147 | HEJ | 0.40625 | 0.906667 |
148 | B4P | 0.404255 | 0.881579 |
149 | AP5 | 0.404255 | 0.881579 |
150 | 6IA | 0.40404 | 0.785714 |
151 | ACQ | 0.40404 | 0.883117 |
152 | ANP | 0.40404 | 0.883117 |
153 | CGP | 0.403361 | 0.878049 |
154 | 3ZE | 0.402062 | 0.871795 |
155 | 5FA | 0.402062 | 0.906667 |
156 | APC | 0.402062 | 0.871795 |
157 | AQP | 0.402062 | 0.906667 |
158 | AN2 | 0.4 | 0.894737 |
159 | N6P | 0.4 | 0.853333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | IMU | 0.9908 |
2 | EO7 | 0.9905 |
3 | IRP | 0.9761 |
4 | LMS | 0.9705 |
5 | 6CG | 0.9705 |
6 | FMP | 0.9702 |
7 | 8GM | 0.9670 |
8 | 6OG | 0.9662 |
9 | 8BR | 0.9643 |
10 | SRA | 0.9642 |
11 | D5M | 0.9581 |
12 | 8OP | 0.9576 |
13 | DI | 0.9557 |
14 | DA | 0.9551 |
15 | CMP | 0.9481 |
16 | 5HM | 0.9474 |
17 | 6SW | 0.9448 |
18 | AS | 0.9446 |
19 | 8OG | 0.9444 |
20 | AOC | 0.9444 |
21 | 6MA | 0.9412 |
22 | ZAS | 0.9407 |
23 | 5BU | 0.9398 |
24 | PFU | 0.9366 |
25 | NEC | 0.9346 |
26 | 7CH | 0.9345 |
27 | 3DH | 0.9341 |
28 | A3N | 0.9335 |
29 | FNU | 0.9328 |
30 | N5O | 0.9319 |
31 | CNU | 0.9319 |
32 | BRU | 0.9319 |
33 | 5AS | 0.9308 |
34 | 5CM | 0.9294 |
35 | NCN | 0.9288 |
36 | TMP | 0.9283 |
37 | NYM | 0.9281 |
38 | QBT | 0.9281 |
39 | 6SZ | 0.9279 |
40 | TKW | 0.9278 |
41 | Z8B | 0.9277 |
42 | 5FU | 0.9270 |
43 | UFP | 0.9262 |
44 | M2T | 0.9253 |
45 | NMN | 0.9252 |
46 | U5P | 0.9224 |
47 | MTA | 0.9223 |
48 | SP1 | 0.9219 |
49 | 7D5 | 0.9218 |
50 | 6SX | 0.9214 |
51 | 6RE | 0.9211 |
52 | J7C | 0.9211 |
53 | 5IU | 0.9207 |
54 | MZP | 0.9174 |
55 | 4X2 | 0.9152 |
56 | NWQ | 0.9140 |
57 | 5HU | 0.9140 |
58 | 9L3 | 0.9138 |
59 | C | 0.9123 |
60 | 2DT | 0.9120 |
61 | D4M | 0.9119 |
62 | BMQ | 0.9115 |
63 | BMP | 0.9108 |
64 | EP4 | 0.9107 |
65 | MCF | 0.9100 |
66 | UP6 | 0.9063 |
67 | RP1 | 0.9062 |
68 | 6J7 | 0.9056 |
69 | BVP | 0.9055 |
70 | DSH | 0.9040 |
71 | C5P | 0.9030 |
72 | O8M | 0.9029 |
73 | PRX | 0.9015 |
74 | UMP | 0.9002 |
75 | DC | 0.8991 |
76 | GJV | 0.8990 |
77 | DCM | 0.8989 |
78 | DU | 0.8989 |
79 | U | 0.8986 |
80 | NWZ | 0.8980 |
81 | H2U | 0.8974 |
82 | 3F5 | 0.8969 |
83 | SSI | 0.8968 |
84 | MTE | 0.8960 |
85 | NUP | 0.8946 |
86 | UMC | 0.8941 |
87 | GDP MG | 0.8932 |
88 | T3S | 0.8920 |
89 | S5P | 0.8919 |
90 | ICR | 0.8905 |
91 | FN5 | 0.8895 |
92 | CH | 0.8895 |
93 | 581 | 0.8894 |
94 | U6M | 0.8893 |
95 | PSU | 0.8871 |
96 | 16B | 0.8861 |
97 | M7G | 0.8859 |
98 | O02 | 0.8851 |
99 | 2FA | 0.8850 |
100 | CAR | 0.8849 |
101 | O7E | 0.8845 |
102 | DDN | 0.8844 |
103 | G5A | 0.8843 |
104 | A8M | 0.8839 |
105 | ADP MG | 0.8838 |
106 | 6CN | 0.8830 |
107 | DUS | 0.8828 |
108 | A3P | 0.8826 |
109 | OMP | 0.8819 |
110 | M33 | 0.8818 |
111 | AD3 | 0.8816 |
112 | ATM | 0.8807 |
113 | JW5 | 0.8806 |
114 | 43J | 0.8797 |
115 | T7O | 0.8794 |
116 | 6AU | 0.8793 |
117 | GNG | 0.8784 |
118 | ADN | 0.8778 |
119 | N8M | 0.8776 |
120 | 7DD | 0.8775 |
121 | U4S | 0.8771 |
122 | GAP | 0.8768 |
123 | 6AD | 0.8762 |
124 | ADX | 0.8760 |
125 | A4D | 0.8759 |
126 | 5CD | 0.8759 |
127 | 1BJ | 0.8754 |
128 | A2P | 0.8752 |
129 | S4M | 0.8752 |
130 | 43H | 0.8741 |
131 | IXF | 0.8739 |
132 | SON | 0.8729 |
133 | DOC | 0.8728 |
134 | FMC | 0.8728 |
135 | DBM | 0.8718 |
136 | 5YA | 0.8713 |
137 | NOC | 0.8713 |
138 | ARJ | 0.8713 |
139 | NWW | 0.8700 |
140 | U2S | 0.8699 |
141 | FKJ | 0.8695 |
142 | IY5 | 0.8695 |
143 | 13A | 0.8685 |
144 | 5N5 | 0.8683 |
145 | AU1 | 0.8679 |
146 | DAT | 0.8677 |
147 | Y3J | 0.8666 |
148 | CL9 | 0.8665 |
149 | IMH | 0.8665 |
150 | CC2 | 0.8659 |
151 | UA2 | 0.8658 |
152 | MG7 | 0.8657 |
153 | 2OM | 0.8656 |
154 | U3S | 0.8655 |
155 | U1S | 0.8655 |
156 | 100 | 0.8648 |
157 | M7M | 0.8647 |
158 | ECZ | 0.8641 |
159 | 2ZI | 0.8639 |
160 | 5FD | 0.8639 |
161 | O7M | 0.8636 |
162 | PNJ | 0.8629 |
163 | TBN | 0.8621 |
164 | RFZ | 0.8610 |
165 | 3AD | 0.8609 |
166 | GLC G6P | 0.8606 |
167 | IXE | 0.8598 |
168 | 5CJ | 0.8596 |
169 | M0Y | 0.8587 |
170 | LRT | 0.8587 |
171 | DN8 | 0.8586 |
172 | 824 | 0.8575 |
173 | 0NH | 0.8561 |
174 | IYX | 0.8555 |
175 | A5A | 0.8547 |
176 | 9W8 | 0.8546 |
177 | TXS | 0.8537 |
178 | 6SY | 0.8537 |
179 | 2GE | 0.8529 |
180 | 5ID | 0.8524 |
181 | 3BH | 0.8521 |
This union binding pocket(no: 1) in the query (biounit: 5k1f.bio1) has 13 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |