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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 1331 families. | |||||
1 | 5I7Y | Kd = 52 nM | 69G | C20 H21 N3 O2 | C/C=C/CN1C.... |
2 | 4UIW | ic50 = 0.00000001 M | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
3 | 4UIV | ic50 = 0.00000001 M | XZB | C21 H20 F3 N3 O3 S2 | CN1C=C(c2c.... |
4 | 5JI8 | Kd = 23.4 uM | 6KT | C8 H7 N3 O S | c1cc2c(cc1.... |
5 | 5MKY | ic50 = 2 uM | I0D | C15 H17 Cl N4 O | CN1CCc2c(c.... |
6 | 4UIU | ic50 = 0.00000001 M | TVU | C22 H24 N2 O6 S2 | CN1C=C(c2c.... |
7 | 4UIT | ic50 = 0.00000001 M | N1D | C22 H25 N3 O6 S2 | CN1C=C(c2c.... |
8 | 5I40 | ic50 = 13.7 uM | 67N | C8 H8 N2 O | CN1C=Cc2cc.... |
9 | 5I7X | Kd = 53 nM | 67B | C17 H17 N3 O2 | CN1C=C(c2c.... |
10 | 6V1B | Kd = 37 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
11 | 6V0X | Kd = 277 uM | B49 | C22 H27 F N4 O2 | CCN(CC)CCN.... |
12 | 4XY8 | Kd = 397 nM | 43U | C12 H10 Br N5 O | COc1ccc(cc.... |
13 | 5IGM | Kd = 41.7 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
14 | 4Z6H | Kd = 612 nM | 4L2 | C16 H18 N2 O2 | CC1=CC(=O).... |
15 | 6HM0 | Kd = 73 nM | GBW | C50 H64 N8 O9 S | Cc1c(scn1).... |
16 | 5F1H | Kd = 14.1 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
17 | 5F1L | ic50 = 21 nM | 5U2 | C19 H24 N2 O4 | CC1=CC(=CN.... |
18 | 5F25 | Kd = 9.1 uM | 5TU | C14 H14 N2 O2 | CC1=CC(=CN.... |
19 | 4Z6I | - | 4L3 | C27 H31 N3 O4 | CC1=CC(=O).... |
20 | 6V0S | Kd = 16000 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
21 | 5EU1 | Kd = 15.4 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
22 | 6V14 | Kd = 82 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
23 | 5F2P | Kd = 37.5 uM | 5TY | C10 H12 N4 O | CN1C=Cc2c(.... |
24 | 6V1E | Kd = 121 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
25 | 6V17 | Kd = 148 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
26 | 6V0Q | Kd = 4200 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
27 | 6V1H | Kd = 114 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
28 | 6V16 | Kd = 556 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
29 | 6V1F | Kd = 418 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 5I7Y | Kd = 52 nM | 69G | C20 H21 N3 O2 | C/C=C/CN1C.... |
2 | 4UIW | ic50 = 0.00000001 M | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
3 | 4UIV | ic50 = 0.00000001 M | XZB | C21 H20 F3 N3 O3 S2 | CN1C=C(c2c.... |
4 | 5JI8 | Kd = 23.4 uM | 6KT | C8 H7 N3 O S | c1cc2c(cc1.... |
5 | 5MKY | ic50 = 2 uM | I0D | C15 H17 Cl N4 O | CN1CCc2c(c.... |
6 | 4UIU | ic50 = 0.00000001 M | TVU | C22 H24 N2 O6 S2 | CN1C=C(c2c.... |
7 | 4UIT | ic50 = 0.00000001 M | N1D | C22 H25 N3 O6 S2 | CN1C=C(c2c.... |
8 | 5I40 | ic50 = 13.7 uM | 67N | C8 H8 N2 O | CN1C=Cc2cc.... |
9 | 5I7X | Kd = 53 nM | 67B | C17 H17 N3 O2 | CN1C=C(c2c.... |
10 | 6V1B | Kd = 37 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
11 | 6V0X | Kd = 277 uM | B49 | C22 H27 F N4 O2 | CCN(CC)CCN.... |
12 | 4XY8 | Kd = 397 nM | 43U | C12 H10 Br N5 O | COc1ccc(cc.... |
13 | 5IGM | Kd = 41.7 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
14 | 4Z6H | Kd = 612 nM | 4L2 | C16 H18 N2 O2 | CC1=CC(=O).... |
15 | 6HM0 | Kd = 73 nM | GBW | C50 H64 N8 O9 S | Cc1c(scn1).... |
16 | 5F1H | Kd = 14.1 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
17 | 5F1L | ic50 = 21 nM | 5U2 | C19 H24 N2 O4 | CC1=CC(=CN.... |
18 | 5F25 | Kd = 9.1 uM | 5TU | C14 H14 N2 O2 | CC1=CC(=CN.... |
19 | 4Z6I | - | 4L3 | C27 H31 N3 O4 | CC1=CC(=O).... |
20 | 6V0S | Kd = 16000 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
21 | 5EU1 | Kd = 15.4 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
22 | 6V14 | Kd = 82 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
23 | 5F2P | Kd = 37.5 uM | 5TY | C10 H12 N4 O | CN1C=Cc2c(.... |
24 | 5E3D | Kd = 95 uM | 5JL | C5 H4 N4 O S2 | C12=C(NC(=.... |
25 | 5C87 | - | 4YS | C9 H7 N O | c1ccc2c(c1.... |
26 | 5O4T | - | 9KT | C10 H10 N2 O2 | CN1c2ccccc.... |
27 | 5OV8 | Kd = 18 uM | AXN | C24 H30 N4 O4 S | CC(C)Cc1cc.... |
28 | 5O4S | ic50 = 3.4 uM | 9KW | C24 H28 N4 O5 S | CN1c2cc(c(.... |
29 | 5MWH | Kd = 1.8 uM | UWX | C24 H30 N4 O5 S | CC(C)Cc1cc.... |
30 | 5DY7 | - | 5GT | C9 H7 F3 N2 O | c1cc2c(cc1.... |
31 | 5T4V | ic50 = 60 nM | N48 | C19 H17 N3 O4 S | CC1=CC(=O).... |
32 | 5DYC | - | 5GU | C8 H7 Br N2 O | c1cc2c(cc1.... |
33 | 5O55 | - | 9L5 | C19 H23 N5 O2 | CCN1c2ccc(.... |
34 | 5EQ1 | Kd = 21 uM | BEA | C9 H8 N3 S | Cc1cccc2c1.... |
35 | 5G4S | ic50 = 1 uM | 8VI | C24 H31 N5 O3 | CCN(c1cc2c.... |
36 | 5EWC | - | 5SJ | C12 H14 N2 O3 | CCOC(=O)c1.... |
37 | 5EPR | Kd = 91 uM | 5QY | C9 H10 N2 O | C[C@H]1C(=.... |
38 | 5EVA | - | 5S9 | C11 H9 F2 N3 O | Cn1c(ccn1).... |
39 | 5ETD | - | 5RN | C10 H9 N O | CC(=O)c1c[.... |
40 | 5DYA | - | 5GV | C11 H12 N2 O3 | CC[C@@H]1C.... |
41 | 5EV9 | - | 5SB | C14 H12 N4 O | CC(=O)Nc1c.... |
42 | 5MYG | Kd = 31 nM | LS8 | C19 H17 N3 O4 S | CC1=Cc2cc(.... |
43 | 5MWZ | Kd = 7.1 uM | KGU | C24 H36 N6 O3 | CCN1c2cc(c.... |
44 | 5G4R | ic50 = 7.943 nM | LF1 | C22 H27 N5 O3 | C[C@@H]1CN.... |
45 | 5OWA | Kd = 3.5 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
46 | 5EM3 | - | 5Q0 | C9 H7 N O | c1cc2c(ccc.... |
47 | 5ETB | Kd = 29 uM | 5RO | C11 H11 N O | Cc1cccc2c1.... |
48 | 4UYE | Kd = 9.54 nM | 9F9 | C22 H26 N4 O3 | CN1c2cc(c(.... |
49 | 5O5F | - | 9LT | C22 H20 F N5 O3 | CCN1c2ccc(.... |
50 | 5O5A | - | 9LN | C22 H21 N5 O3 | CCN1c2ccc(.... |
51 | 5O5H | - | 9LK | C17 H14 Cl N3 O3 | Cc1c(oc(n1.... |
52 | 5C7N | Kd = 0.27 uM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
53 | 5EPS | Kd = 38 uM | 5QX | C9 H10 N2 O | CN1c2ccccc.... |
54 | 5MWG | ic50 = 1.7 uM | WGX | C25 H30 N4 O4 S | CN1c2cc(c(.... |
55 | 5D7X | Kd = 15 uM | XZ8 | C14 H13 N3 O2 | CC1=C(C(=O.... |
56 | 6EKQ | Kd = 10.9 uM | B0H | C17 H24 N4 O2 S | Cc1c(oc(n1.... |
57 | 6V1E | Kd = 121 nM | 5SW | C20 H23 N3 O3 | CN1C=C(c2c.... |
58 | 6V17 | Kd = 148 nM | H1B | C22 H22 F3 N3 O3 S2 | CCN1C=C(c2.... |
59 | 6V0Q | Kd = 4200 nM | EAE | C13 H15 N O2 S | CCN1c2cc(c.... |
60 | 6V1H | Kd = 114 nM | BMF | C17 H20 N6 O4 S | CCOC(=O)Nc.... |
61 | 6V16 | Kd = 556 nM | QMG | C20 H19 N3 O2 | Cc1ccc(cc1.... |
62 | 6V1F | Kd = 418 nM | 5U6 | C20 H23 N3 O3 | CN1C=C(c2c.... |
63 | 3RCW | - | MB3 | C5 H9 N O | CN1CCCC1=O |
64 | 5N49 | ic50 = 450 nM | 8LW | C22 H17 N3 O3 | Cc1cc2c(cc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | EAE | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 3N1 | 0.9477 |
2 | VUP | 0.9378 |
3 | AJG | 0.9358 |
4 | Z21 | 0.9356 |
5 | HNT | 0.9288 |
6 | OPA | 0.9279 |
7 | 0J5 | 0.9269 |
8 | OTA | 0.9242 |
9 | NDD | 0.9233 |
10 | PK3 | 0.9218 |
11 | 8MO | 0.9199 |
12 | Y3L | 0.9197 |
13 | COL | 0.9197 |
14 | DX2 | 0.9189 |
15 | M83 | 0.9184 |
16 | 2MQ | 0.9177 |
17 | B56 | 0.9168 |
18 | OCZ | 0.9167 |
19 | QIV | 0.9147 |
20 | N0Z | 0.9141 |
21 | 7FU | 0.9112 |
22 | EES | 0.9097 |
23 | 5OR | 0.9090 |
24 | RSV | 0.9084 |
25 | M3F | 0.9080 |
26 | LFN | 0.9071 |
27 | 1DR | 0.9058 |
28 | YZ9 | 0.9048 |
29 | 7AP | 0.9035 |
30 | ONZ | 0.9033 |
31 | 2J2 | 0.9029 |
32 | AJ1 | 0.9028 |
33 | BIO | 0.9018 |
34 | 5GV | 0.9011 |
35 | L1T | 0.9010 |
36 | 9CE | 0.9007 |
37 | ST2 | 0.9001 |
38 | CK2 | 0.9001 |
39 | 5V7 | 0.9001 |
40 | T1N | 0.8994 |
41 | TRU | 0.8992 |
42 | IXM | 0.8992 |
43 | ZHA | 0.8975 |
44 | ZSP | 0.8955 |
45 | MD6 | 0.8951 |
46 | 0FR | 0.8949 |
47 | E1K | 0.8948 |
48 | H4B | 0.8945 |
49 | KMY | 0.8944 |
50 | H2B | 0.8933 |
51 | EI1 | 0.8926 |
52 | HBI | 0.8924 |
53 | MPU | 0.8921 |
54 | 2J1 | 0.8920 |
55 | OQC | 0.8916 |
56 | JBZ | 0.8913 |
57 | 5TZ | 0.8912 |
58 | NAG | 0.8912 |
59 | PH2 | 0.8910 |
60 | 2PV | 0.8907 |
61 | K7H | 0.8898 |
62 | CX6 | 0.8896 |
63 | HRD | 0.8896 |
64 | 22T | 0.8896 |
65 | E6Q | 0.8894 |
66 | 6E8 | 0.8888 |
67 | 20N | 0.8885 |
68 | 39Z | 0.8882 |
69 | HHS | 0.8878 |
70 | JWS | 0.8876 |
71 | P7V | 0.8873 |
72 | 5VU | 0.8873 |
73 | PLP | 0.8873 |
74 | K82 | 0.8870 |
75 | THA | 0.8865 |
76 | S98 | 0.8865 |
77 | Y0V | 0.8865 |
78 | 2WU | 0.8864 |
79 | C8O | 0.8863 |
80 | 1ZC | 0.8861 |
81 | 92O | 0.8860 |
82 | 0LA | 0.8859 |
83 | NPS | 0.8857 |
84 | 68A | 0.8856 |
85 | S60 | 0.8856 |
86 | PRL | 0.8856 |
87 | LZB | 0.8855 |
88 | EE8 | 0.8852 |
89 | 9R5 | 0.8852 |
90 | M78 | 0.8852 |
91 | 0OK | 0.8852 |
92 | AH6 | 0.8849 |
93 | JCZ | 0.8848 |
94 | 8Y7 | 0.8838 |
95 | EV2 | 0.8838 |
96 | Z25 | 0.8838 |
97 | XEV | 0.8836 |
98 | NPX | 0.8834 |
99 | CUE | 0.8833 |
100 | CG | 0.8832 |
101 | 2F8 | 0.8831 |
102 | ALH | 0.8831 |
103 | J38 | 0.8829 |
104 | 1XS | 0.8829 |
105 | 9KZ | 0.8827 |
106 | P4L | 0.8826 |
107 | S7S | 0.8826 |
108 | 2K8 | 0.8824 |
109 | 3QV | 0.8822 |
110 | LIG | 0.8822 |
111 | EZL | 0.8813 |
112 | EST | 0.8811 |
113 | BGU | 0.8808 |
114 | PMP | 0.8804 |
115 | AP6 | 0.8804 |
116 | IQZ | 0.8802 |
117 | OLU | 0.8799 |
118 | DT7 | 0.8798 |
119 | B61 | 0.8794 |
120 | HHR | 0.8787 |
121 | JXK | 0.8783 |
122 | 4ZF | 0.8781 |
123 | 2PK | 0.8781 |
124 | A7H | 0.8779 |
125 | DRG | 0.8778 |
126 | FDR | 0.8776 |
127 | 4AB | 0.8774 |
128 | 4AU | 0.8774 |
129 | RZH | 0.8773 |
130 | CHQ | 0.8773 |
131 | 6FB | 0.8773 |
132 | 5ER | 0.8772 |
133 | 2P3 | 0.8770 |
134 | B52 | 0.8769 |
135 | FYR | 0.8766 |
136 | S8G | 0.8765 |
137 | 5TY | 0.8763 |
138 | ANF | 0.8763 |
139 | MAG | 0.8762 |
140 | 1V4 | 0.8762 |
141 | BIH | 0.8762 |
142 | 5XL | 0.8761 |
143 | N4E | 0.8758 |
144 | LOG | 0.8753 |
145 | GDL | 0.8752 |
146 | 6X9 | 0.8751 |
147 | RHN | 0.8745 |
148 | JY2 | 0.8744 |
149 | CX4 | 0.8743 |
150 | CLI | 0.8741 |
151 | LUM | 0.8740 |
152 | 2FX | 0.8740 |
153 | JY4 | 0.8738 |
154 | BHS | 0.8737 |
155 | L1O | 0.8736 |
156 | TCR | 0.8736 |
157 | B2E | 0.8730 |
158 | SNG | 0.8728 |
159 | RKN | 0.8726 |
160 | JMG | 0.8723 |
161 | GO2 | 0.8723 |
162 | 1V3 | 0.8723 |
163 | QNM | 0.8723 |
164 | 3VQ | 0.8721 |
165 | NRA | 0.8720 |
166 | AA | 0.8719 |
167 | WSD | 0.8717 |
168 | 2GQ | 0.8717 |
169 | 2D2 | 0.8716 |
170 | 9NB | 0.8714 |
171 | NDG | 0.8713 |
172 | ST1 | 0.8712 |
173 | LR8 | 0.8712 |
174 | NEU | 0.8711 |
175 | TXW | 0.8709 |
176 | DX7 | 0.8709 |
177 | EQU | 0.8703 |
178 | P1J | 0.8702 |
179 | A2G | 0.8701 |
180 | A9B | 0.8699 |
181 | OA4 | 0.8698 |
182 | ZZA | 0.8695 |
183 | G14 | 0.8695 |
184 | 7PJ | 0.8693 |
185 | HRM | 0.8692 |
186 | 6MW | 0.8690 |
187 | ODK | 0.8689 |
188 | KF5 | 0.8686 |
189 | MFZ | 0.8686 |
190 | 5TT | 0.8686 |
191 | 52F | 0.8682 |
192 | GEN | 0.8680 |
193 | D9Z | 0.8680 |
194 | AXX | 0.8680 |
195 | NEO | 0.8678 |
196 | AQN | 0.8678 |
197 | 3XH | 0.8676 |
198 | M9K | 0.8674 |
199 | PUE | 0.8672 |
200 | 878 | 0.8669 |
201 | YE7 | 0.8668 |
202 | DQU | 0.8662 |
203 | WV7 | 0.8653 |
204 | 49P | 0.8653 |
205 | BA5 | 0.8650 |
206 | KW8 | 0.8650 |
207 | 801 | 0.8650 |
208 | KP2 | 0.8645 |
209 | DNA | 0.8644 |
210 | IS2 | 0.8644 |
211 | EAA | 0.8642 |
212 | 549 | 0.8642 |
213 | 6L6 | 0.8642 |
214 | J3Z | 0.8640 |
215 | E3X | 0.8640 |
216 | AH9 | 0.8639 |
217 | M4N | 0.8637 |
218 | BFH | 0.8636 |
219 | 7MW | 0.8635 |
220 | H5B | 0.8633 |
221 | VM1 | 0.8631 |
222 | 6KT | 0.8631 |
223 | K44 | 0.8631 |
224 | JYT | 0.8630 |
225 | DT9 | 0.8626 |
226 | LI7 | 0.8624 |
227 | 8D6 | 0.8623 |
228 | JGB | 0.8622 |
229 | 44V | 0.8621 |
230 | EUE | 0.8620 |
231 | 4CN | 0.8616 |
232 | YE6 | 0.8613 |
233 | KY3 | 0.8612 |
234 | WS7 | 0.8608 |
235 | Z17 | 0.8606 |
236 | CKA | 0.8602 |
237 | 9H2 | 0.8599 |
238 | NQ8 | 0.8598 |
239 | JA5 | 0.8595 |
240 | T3P | 0.8593 |
241 | 3R4 | 0.8593 |
242 | F40 | 0.8588 |
243 | 3VS | 0.8587 |
244 | 90M | 0.8587 |
245 | 397 | 0.8587 |
246 | II4 | 0.8586 |
247 | 789 | 0.8585 |
248 | L07 | 0.8585 |
249 | GO1 | 0.8585 |
250 | 6SD | 0.8583 |
251 | QX4 | 0.8582 |
252 | Q9T | 0.8581 |
253 | 120 | 0.8580 |
254 | 3E2 | 0.8580 |
255 | 2JK | 0.8579 |
256 | CR4 | 0.8576 |
257 | AZN | 0.8572 |
258 | 1EB | 0.8569 |
259 | RDT | 0.8566 |
260 | 0UL | 0.8564 |
261 | J6W | 0.8561 |
262 | XI7 | 0.8559 |
263 | 1V1 | 0.8559 |
264 | 1FL | 0.8554 |
265 | 3ZB | 0.8553 |
266 | 4UM | 0.8553 |
267 | NK5 | 0.8549 |
268 | 0RY | 0.8549 |
269 | 20J | 0.8549 |
270 | 27B | 0.8547 |
271 | 5NN | 0.8544 |
272 | 4I8 | 0.8538 |
273 | JAH | 0.8533 |
274 | BMZ | 0.8533 |
275 | XM5 | 0.8532 |
276 | SDN | 0.8531 |
277 | LFQ | 0.8531 |
278 | V1T | 0.8526 |
279 | 79X | 0.8522 |
280 | ADL | 0.8517 |
281 | A73 | 0.8505 |