Receptor
PDB id Resolution Class Description Source Keywords
5HVT 1.75 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR A POTENT INHIBITOR (NVS-2) HOMO SAPIENS CYTOKINE INHIBITOR COMPLEX ISOMERASE-ISOMERASE INHIBITOR
Ref.: A FLUORESCENCE POLARIZATION ASSAY FOR BINDING TO MA MIGRATION INHIBITORY FACTOR AND CRYSTAL STRUCTURES COMPLEXES OF TWO POTENT INHIBITORS. J.AM.CHEM.SOC. V. 138 8630 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NVS C:202;
B:202;
A:202;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 0.055 uM
271.268 C15 H13 N O4 COc1c...
SO4 A:201;
B:201;
B:203;
B:204;
A:203;
C:201;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
IPA B:206;
A:206;
C:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
GOL A:204;
B:205;
A:205;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: NVS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NVS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NVS; Similar ligands found: 288
No: Ligand Similarity coefficient
1 D64 0.9445
2 RF2 0.9366
3 XZ1 0.9322
4 GEN 0.9320
5 CUE 0.9315
6 1R5 0.9287
7 6JM 0.9240
8 1HP 0.9223
9 L02 0.9183
10 J84 0.9160
11 40N 0.9153
12 90M 0.9144
13 5ZM 0.9143
14 4DE 0.9139
15 1UZ 0.9130
16 YZ9 0.9128
17 HUL 0.9124
18 A73 0.9123
19 1V0 0.9121
20 SJR 0.9114
21 NKI 0.9106
22 797 0.9103
23 DEH 0.9099
24 08C 0.9092
25 GF7 0.9090
26 A63 0.9090
27 27F 0.9086
28 HH6 0.9083
29 47X 0.9079
30 5WW 0.9076
31 OSY 0.9070
32 0MB 0.9069
33 T98 0.9069
34 7FC 0.9065
35 90G 0.9061
36 91F 0.9059
37 1UR 0.9056
38 Q0K 0.9055
39 72H 0.9046
40 LI7 0.9039
41 DFL 0.9036
42 3G5 0.9032
43 272 0.9021
44 AP6 0.9019
45 1V3 0.9015
46 E98 0.9010
47 22M 0.9010
48 135 0.9003
49 ZTW 0.9003
50 7EL 0.9002
51 658 0.9000
52 G2V 0.8999
53 20D 0.8999
54 Y27 0.8997
55 DX8 0.8993
56 TEF 0.8993
57 3TI 0.8992
58 HDI 0.8992
59 TFX 0.8992
60 A64 0.8991
61 1V1 0.8985
62 JKN 0.8984
63 1GV 0.8982
64 RGK 0.8982
65 EES 0.8981
66 DX2 0.8974
67 E92 0.8974
68 F36 0.8971
69 1V4 0.8969
70 EI1 0.8968
71 FSE 0.8968
72 SNJ 0.8967
73 3F4 0.8967
74 X2L 0.8966
75 29F 0.8965
76 SLX 0.8962
77 L2K 0.8958
78 MBT 0.8957
79 801 0.8946
80 IPJ 0.8945
81 6BK 0.8944
82 SZ5 0.8941
83 121 0.8941
84 25F 0.8940
85 B7H 0.8938
86 789 0.8935
87 LVB 0.8935
88 FL8 0.8935
89 O9Z 0.8934
90 C0V 0.8933
91 4P9 0.8927
92 KMP 0.8927
93 W8L 0.8926
94 CDJ 0.8926
95 ZAR 0.8925
96 1UT 0.8925
97 6DQ 0.8924
98 H2W 0.8923
99 361 0.8919
100 WLH 0.8917
101 6JO 0.8917
102 2JX 0.8912
103 IQW 0.8912
104 MYU 0.8909
105 JVB 0.8909
106 9ME 0.8906
107 HAU 0.8904
108 E9L 0.8903
109 0FZ 0.8901
110 4NR 0.8900
111 WDW 0.8897
112 A05 0.8896
113 LVY 0.8895
114 D25 0.8893
115 97K 0.8892
116 AX1 0.8890
117 39R 0.8889
118 PIQ 0.8887
119 5OR 0.8887
120 A9B 0.8887
121 1V8 0.8886
122 0UL 0.8881
123 LZJ 0.8881
124 6XR 0.8881
125 MRI 0.8880
126 52F 0.8879
127 3WL 0.8876
128 O53 0.8875
129 S45 0.8874
130 M16 0.8870
131 5ET 0.8869
132 KWD 0.8867
133 6QT 0.8865
134 MI2 0.8862
135 20N 0.8862
136 NIF 0.8860
137 A9E 0.8859
138 H75 0.8858
139 VT3 0.8857
140 124 0.8855
141 M3W 0.8855
142 QUE 0.8852
143 80R 0.8851
144 P7V 0.8850
145 AD6 0.8846
146 F08 0.8844
147 AGI 0.8844
148 E8Z 0.8843
149 NAR 0.8839
150 338 0.8835
151 EV2 0.8833
152 J2W 0.8833
153 7EH 0.8832
154 AUE 0.8831
155 397 0.8830
156 HWB 0.8828
157 LU2 0.8827
158 FCW 0.8824
159 W2E 0.8823
160 AUG 0.8822
161 120 0.8821
162 HMO 0.8819
163 LIG 0.8818
164 J2N 0.8816
165 K3T 0.8813
166 MQR 0.8811
167 CWE 0.8810
168 4K9 0.8809
169 XAV 0.8809
170 Q8G 0.8808
171 4KN 0.8804
172 MQ1 0.8803
173 6XC 0.8801
174 3K1 0.8799
175 31F 0.8798
176 DFV 0.8798
177 DQH 0.8798
178 BMZ 0.8795
179 122 0.8795
180 CR4 0.8795
181 5EZ 0.8792
182 0NJ 0.8790
183 KU1 0.8790
184 LC1 0.8788
185 AJ6 0.8787
186 35K 0.8787
187 E6Q 0.8784
188 108 0.8783
189 U4J 0.8774
190 BUN 0.8769
191 Q12 0.8768
192 ESJ 0.8767
193 06R 0.8766
194 4UE 0.8765
195 CMP 0.8765
196 HCC 0.8761
197 I0G 0.8758
198 9MK 0.8756
199 GN5 0.8756
200 22T 0.8752
201 2JP 0.8750
202 42R 0.8748
203 BJ4 0.8744
204 NAL 0.8744
205 O9T 0.8743
206 2ZI 0.8742
207 43G 0.8741
208 DTQ 0.8740
209 J8D 0.8740
210 3QI 0.8739
211 0DF 0.8738
212 6AN 0.8738
213 802 0.8736
214 3WK 0.8735
215 7G2 0.8735
216 68C 0.8732
217 205 0.8732
218 F5N 0.8730
219 3DL 0.8730
220 HAN 0.8729
221 Q92 0.8727
222 0S0 0.8726
223 7ZO 0.8724
224 EF2 0.8724
225 D26 0.8721
226 P4L 0.8721
227 SGW 0.8720
228 2P3 0.8718
229 TVZ 0.8714
230 TYP 0.8713
231 7LU 0.8710
232 2QU 0.8708
233 1Q2 0.8708
234 AJ8 0.8692
235 1Q1 0.8684
236 7KE 0.8682
237 1Q4 0.8681
238 TQ4 0.8679
239 OA4 0.8678
240 LZ4 0.8678
241 T5J 0.8677
242 0OK 0.8673
243 55H 0.8671
244 RKY 0.8671
245 3SU 0.8667
246 F4U 0.8666
247 MYC 0.8666
248 JCQ 0.8664
249 4FC 0.8660
250 J3B 0.8659
251 6JP 0.8654
252 196 0.8651
253 6DH 0.8651
254 5NN 0.8651
255 LJ5 0.8645
256 DH2 0.8641
257 Y70 0.8635
258 UN9 0.8634
259 9C8 0.8633
260 MTA 0.8631
261 S0J 0.8629
262 E42 0.8626
263 6WL 0.8624
264 1FL 0.8622
265 7L4 0.8621
266 F40 0.8620
267 4KC 0.8619
268 0SX 0.8618
269 D9Q 0.8618
270 DX7 0.8615
271 4CN 0.8610
272 M2E 0.8606
273 NZ4 0.8604
274 XYP XYP 0.8604
275 3GX 0.8601
276 WG8 0.8597
277 J27 0.8596
278 MT6 0.8590
279 BXZ 0.8589
280 S1C 0.8581
281 DDC 0.8579
282 IRH 0.8579
283 1XS 0.8563
284 OLU 0.8542
285 2UV 0.8537
286 57D 0.8530
287 27R 0.8527
288 3XM 0.8512
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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