Receptor
PDB id Resolution Class Description Source Keywords
3L5R 1.94 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR PHENYLCHROMENONE INHIBITOR AT 1.94A RESOLUTION HOMO SAPIENS PROTEIN-LIGAND COMPLEX CYTOKINE CYTOPLASM IMMUNE RESPONSEINFLAMMATORY RESPONSE INNATE IMMUNITY ISOMERASE PHOSPHOPSECRETED ACETYLATION
Ref.: FRAGMENT SCREENING OF INHIBITORS FOR MIF TAUTOMERAS A CRYPTIC SURFACE BINDING SITE. BIOORG.MED.CHEM.LETT. V. 20 1821 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
47X A:123;
 Valid;
 none;
 ic50 = 38 nM
270.237 C15 H10 O5 c1cc(...
GOL B:123;
C:123;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:124;
B:125;
B:126;
B:127;
C:124;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L5R 1.94 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR PHENYLCHROMENONE INHIBITOR AT 1.94A RESOLUTION HOMO SAPIENS PROTEIN-LIGAND COMPLEX CYTOKINE CYTOPLASM IMMUNE RESPONSEINFLAMMATORY RESPONSE INNATE IMMUNITY ISOMERASE PHOSPHOPSECRETED ACETYLATION
Ref.: FRAGMENT SCREENING OF INHIBITORS FOR MIF TAUTOMERAS A CRYPTIC SURFACE BINDING SITE. BIOORG.MED.CHEM.LETT. V. 20 1821 2010
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 6B1C Kd = 0.111 uM C9J C17 H12 F N5 O2 CN1C=Cc2cc....
10 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
11 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
12 6CBG Ki = 113 uM EWG C10 H8 N2 O2 c1cc(cc(c1....
13 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
14 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
15 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
16 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
17 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
18 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
19 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
20 6CBF Ki = 6.8 uM EWD C16 H12 N2 O3 c1ccc(cc1)....
21 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
22 6CB5 Ki = 4.3 uM EV7 C20 H14 N2 O3 c1ccc2cc(c....
23 6B1K Kd = 0.213 uM C9G C17 H13 N5 O2 CN1C=Cc2cc....
24 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
25 6CBH Ki = 0.51 uM EWJ C20 H13 F N2 O3 c1ccc2cc(c....
26 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
27 6B2C Kd = 0.094 uM C9Y C18 H12 F N5 O4 c1cc(c(cc1....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 6B1C Kd = 0.111 uM C9J C17 H12 F N5 O2 CN1C=Cc2cc....
10 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
11 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
12 6CBG Ki = 113 uM EWG C10 H8 N2 O2 c1cc(cc(c1....
13 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
14 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
15 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
16 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
17 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
18 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
19 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
20 6CBF Ki = 6.8 uM EWD C16 H12 N2 O3 c1ccc(cc1)....
21 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
22 6CB5 Ki = 4.3 uM EV7 C20 H14 N2 O3 c1ccc2cc(c....
23 6B1K Kd = 0.213 uM C9G C17 H13 N5 O2 CN1C=Cc2cc....
24 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
25 6CBH Ki = 0.51 uM EWJ C20 H13 F N2 O3 c1ccc2cc(c....
26 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
27 6B2C Kd = 0.094 uM C9Y C18 H12 F N5 O4 c1cc(c(cc1....
28 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 6B1C Kd = 0.111 uM C9J C17 H12 F N5 O2 CN1C=Cc2cc....
10 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
11 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
12 6CBG Ki = 113 uM EWG C10 H8 N2 O2 c1cc(cc(c1....
13 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
14 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
15 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
16 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
17 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
18 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
19 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
20 6CBF Ki = 6.8 uM EWD C16 H12 N2 O3 c1ccc(cc1)....
21 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
22 6CB5 Ki = 4.3 uM EV7 C20 H14 N2 O3 c1ccc2cc(c....
23 6B1K Kd = 0.213 uM C9G C17 H13 N5 O2 CN1C=Cc2cc....
24 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
25 6CBH Ki = 0.51 uM EWJ C20 H13 F N2 O3 c1ccc2cc(c....
26 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
27 6B2C Kd = 0.094 uM C9Y C18 H12 F N5 O4 c1cc(c(cc1....
28 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
29 6C5F Ki = 33 uM 7L9 C14 H9 N O6 c1cc(cc(c1....
30 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
31 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
32 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 47X; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 47X 1 1
2 FSE 0.453125 0.967742
3 HMO 0.42029 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: 47X; Similar ligands found: 398
No: Ligand Similarity coefficient
1 GEN 0.9681
2 7EL 0.9517
3 789 0.9450
4 D64 0.9398
5 OA4 0.9387
6 121 0.9384
7 122 0.9381
8 BMZ 0.9381
9 120 0.9363
10 EES 0.9361
11 6BK 0.9341
12 ZTW 0.9340
13 1HP 0.9339
14 0OK 0.9336
15 5DE 0.9316
16 3K1 0.9308
17 6QT 0.9306
18 7ZO 0.9302
19 L2K 0.9286
20 124 0.9279
21 G2V 0.9273
22 EI1 0.9271
23 AP6 0.9259
24 MI2 0.9258
25 7FZ 0.9254
26 6H2 0.9249
27 7EH 0.9249
28 J84 0.9244
29 5OR 0.9242
30 4DE 0.9239
31 6EL 0.9238
32 RSV 0.9236
33 1V4 0.9232
34 F4U 0.9230
35 H75 0.9223
36 1V3 0.9220
37 6JM 0.9214
38 EF2 0.9214
39 3F4 0.9209
40 RGK 0.9201
41 SZ5 0.9193
42 K3T 0.9193
43 0DF 0.9191
44 2L1 0.9190
45 IQW 0.9188
46 23M 0.9187
47 3DE 0.9180
48 5S9 0.9178
49 4NR 0.9175
50 6DQ 0.9170
51 802 0.9168
52 4YE 0.9164
53 OLU 0.9162
54 22M 0.9161
55 KW7 0.9156
56 15Q 0.9141
57 1V8 0.9141
58 AUG 0.9141
59 5TU 0.9140
60 C0V 0.9140
61 WDW 0.9133
62 PIQ 0.9133
63 397 0.9130
64 LU2 0.9129
65 BG8 0.9129
66 GJG 0.9128
67 E6Q 0.9124
68 361 0.9118
69 2QU 0.9111
70 196 0.9107
71 801 0.9106
72 TFX 0.9105
73 5VU 0.9103
74 68C 0.9099
75 3QI 0.9097
76 BXS 0.9091
77 5XM 0.9089
78 2QV 0.9089
79 Y70 0.9083
80 NVS 0.9079
81 3WL 0.9076
82 EST 0.9075
83 6JO 0.9075
84 20D 0.9072
85 EUN 0.9071
86 40N 0.9070
87 5ZM 0.9068
88 205 0.9065
89 7LU 0.9060
90 A05 0.9059
91 39R 0.9054
92 907 0.9053
93 1Q4 0.9050
94 7G0 0.9048
95 738 0.9046
96 XYP XYP 0.9041
97 FYR 0.9039
98 1V1 0.9038
99 MR4 0.9038
100 TGW 0.9035
101 83D 0.9035
102 ESJ 0.9034
103 5M2 0.9034
104 4CN 0.9033
105 QS4 0.9031
106 MR5 0.9028
107 5WK 0.9025
108 AUE 0.9022
109 KMP 0.9020
110 5R9 0.9018
111 X8I 0.9015
112 6WL 0.9015
113 DFL 0.9015
114 H4B 0.9014
115 CR4 0.9007
116 H50 0.9004
117 613 0.9004
118 PQM 0.9002
119 Q0K 0.8999
120 7L4 0.8998
121 A73 0.8998
122 WCU 0.8997
123 HBI 0.8993
124 H2B 0.8993
125 4AB 0.8990
126 D25 0.8990
127 Q8G 0.8986
128 27F 0.8985
129 109 0.8985
130 MQ1 0.8985
131 AGI 0.8982
132 123 0.8981
133 M3W 0.8976
134 ZAR 0.8974
135 KP2 0.8969
136 ESZ 0.8962
137 SJR 0.8961
138 PIC 0.8958
139 TVC 0.8957
140 QUE 0.8954
141 NYJ 0.8952
142 C4E 0.8949
143 LVY 0.8945
144 BC5 0.8945
145 EZB 0.8944
146 EQU 0.8942
147 2P3 0.8941
148 FBC 0.8939
149 3WK 0.8936
150 NE1 0.8935
151 041 0.8934
152 CU8 0.8929
153 90G 0.8928
154 CX6 0.8926
155 Q92 0.8924
156 TEF 0.8924
157 E98 0.8922
158 AVX 0.8920
159 BHS 0.8920
160 C4F 0.8916
161 IW5 0.8916
162 TVZ 0.8912
163 57D 0.8911
164 26A 0.8910
165 1CE 0.8908
166 S1C 0.8908
167 BX4 0.8907
168 GJB 0.8906
169 AJ6 0.8906
170 697 0.8904
171 FCW 0.8903
172 72H 0.8899
173 NPX 0.8899
174 J2N 0.8894
175 S45 0.8894
176 B2L 0.8894
177 6P3 0.8894
178 0DJ 0.8892
179 O9Q 0.8890
180 KHP 0.8888
181 P2L 0.8886
182 LZJ 0.8884
183 E92 0.8878
184 J3Z 0.8877
185 JL7 0.8876
186 OUG 0.8874
187 DH2 0.8872
188 NAR 0.8872
189 IIH 0.8870
190 1UZ 0.8870
191 LR8 0.8864
192 HDI 0.8864
193 A8D 0.8864
194 AJ4 0.8863
195 OUA 0.8863
196 O9Z 0.8859
197 PQS 0.8854
198 KXN 0.8852
199 CWE 0.8849
200 JZ8 0.8847
201 DX2 0.8846
202 D4O 0.8845
203 6MD 0.8843
204 8M5 0.8843
205 4ZW 0.8837
206 3WN 0.8836
207 3WO 0.8836
208 AOM 0.8835
209 C2M 0.8835
210 YZ9 0.8834
211 TH1 0.8834
212 FL8 0.8833
213 MQR 0.8830
214 JTK 0.8829
215 6VW 0.8828
216 DFV 0.8827
217 U55 0.8826
218 AX1 0.8826
219 0SY 0.8825
220 7GY 0.8824
221 1UR 0.8821
222 AZB 0.8820
223 K97 0.8819
224 IXG 0.8818
225 3UG 0.8815
226 NPS 0.8815
227 GBJ 0.8815
228 XYS XYS 0.8814
229 Q2S 0.8812
230 72G 0.8812
231 3MI 0.8810
232 T98 0.8810
233 AT2 0.8809
234 IW3 0.8807
235 QME 0.8807
236 135 0.8806
237 ESR 0.8806
238 NXB 0.8805
239 Y27 0.8805
240 LZ4 0.8805
241 17M 0.8804
242 ECS 0.8801
243 2OX 0.8799
244 4L2 0.8799
245 AQN 0.8797
246 MYC 0.8796
247 EAT 0.8792
248 UAY 0.8791
249 1Q1 0.8790
250 5B2 0.8790
251 658 0.8789
252 JOB 0.8787
253 A11 0.8786
254 5CK 0.8786
255 DES 0.8783
256 LJ5 0.8781
257 CMP 0.8780
258 CUE 0.8780
259 DQH 0.8777
260 1V0 0.8777
261 72E 0.8776
262 72D 0.8774
263 BP5 0.8774
264 IMK 0.8773
265 JNW 0.8771
266 CIU 0.8771
267 5TT 0.8770
268 6WU 0.8770
269 NNF 0.8767
270 TYP 0.8765
271 4UE 0.8764
272 MQU 0.8763
273 J3B 0.8763
274 NQK 0.8760
275 WA1 0.8760
276 DZ3 0.8758
277 35G 0.8757
278 XDL XYP 0.8756
279 8D6 0.8755
280 AWE 0.8755
281 AJ8 0.8754
282 PCQ 0.8752
283 22T 0.8752
284 Q12 0.8752
285 0LA 0.8752
286 S8P 0.8752
287 3WJ 0.8750
288 U4J 0.8750
289 NE2 0.8749
290 VIB 0.8743
291 7G2 0.8742
292 3JC 0.8739
293 LJ1 0.8733
294 2L2 0.8733
295 338 0.8733
296 DDC 0.8732
297 2JX 0.8729
298 STL 0.8729
299 4AJ 0.8727
300 35K 0.8727
301 136 0.8726
302 TQ4 0.8722
303 XYP XDN 0.8720
304 MGI 0.8720
305 PIT 0.8719
306 UN9 0.8717
307 4JV 0.8716
308 BVB 0.8715
309 L6Y 0.8714
310 LJ2 0.8712
311 TES 0.8710
312 6T5 0.8708
313 D26 0.8707
314 IW1 0.8705
315 26C 0.8699
316 9FH 0.8693
317 IW4 0.8693
318 ERJ 0.8689
319 CC6 0.8687
320 6B5 0.8685
321 9JT 0.8684
322 E8Z 0.8682
323 245 0.8679
324 R18 0.8673
325 D59 0.8672
326 MTP 0.8671
327 HPK 0.8668
328 68B 0.8666
329 5SD 0.8661
330 8WB 0.8656
331 XYS XYP 0.8655
332 K0G 0.8653
333 J2P 0.8652
334 334 0.8649
335 MQS 0.8648
336 5YA 0.8648
337 GA6 0.8644
338 V50 0.8644
339 MBT 0.8644
340 BIO 0.8642
341 NQ7 0.8642
342 XIL 0.8641
343 EAA 0.8640
344 M77 0.8640
345 54E 0.8635
346 IYX 0.8635
347 JO5 0.8630
348 DHT 0.8627
349 OJ7 0.8626
350 5AD 0.8623
351 C93 0.8622
352 555 0.8620
353 L3L 0.8620
354 KLE 0.8617
355 9Y8 0.8617
356 DZ2 0.8616
357 MR6 0.8615
358 51Y 0.8612
359 1FL 0.8612
360 CX5 0.8611
361 SDN 0.8610
362 STR 0.8607
363 S0D 0.8605
364 FHV 0.8602
365 73E 0.8599
366 M16 0.8597
367 G1L 0.8596
368 ADN 0.8591
369 RDV 0.8591
370 IEE 0.8590
371 1GM 0.8589
372 NOS 0.8588
373 FTK 0.8588
374 B2X 0.8588
375 FHI 0.8584
376 BSU 0.8582
377 IPJ 0.8580
378 WF4 0.8580
379 SAK 0.8578
380 27R 0.8565
381 AO 0.8563
382 Z3R 0.8556
383 C5Q 0.8553
384 16G 0.8553
385 H4B NO 0.8552
386 KLS 0.8552
387 6MY 0.8551
388 BBY 0.8549
389 5XK 0.8549
390 HAU 0.8546
391 CC5 0.8538
392 ADL 0.8535
393 AJ1 0.8535
394 79X 0.8516
395 KVN 0.8511
396 PRH 0.8510
397 EV2 0.8508
398 0FR 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L5R; Ligand: 47X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3l5r.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
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