Receptor
PDB id Resolution Class Description Source Keywords
1LJT 2 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (S,R)-3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5- I SOXAZOLE-ACETIC ACID METHYL ESTER (ISO-1) HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX IMMUNE SYSTEM
Ref.: THE TAUTOMERASE ACTIVE SITE OF MACROPHAGE MIGRATION INHIBITORY FACTOR IS A POTENTIAL TARGET FOR DISCOVERY OF NOVEL ANTI-INFLAMMATORY AGENTS J.BIOL.CHEM. V. 277 24976 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HDI A:115;
B:115;
C:115;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 7 uM
235.236 C12 H13 N O4 COC(=...
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: HDI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HDI 1 1
2 1Q1 0.447761 0.734694
Similar Ligands (3D)
Ligand no: 1; Ligand: HDI; Similar ligands found: 248
No: Ligand Similarity coefficient
1 90G 0.9501
2 4FC 0.9464
3 1Q2 0.9419
4 7KE 0.9301
5 ZTW 0.9272
6 RF2 0.9272
7 6P3 0.9248
8 613 0.9239
9 90M 0.9200
10 D26 0.9173
11 397 0.9161
12 S45 0.9151
13 BSU 0.9127
14 L02 0.9107
15 MMJ 0.9105
16 5TU 0.9099
17 L03 0.9091
18 HAU 0.9086
19 27K 0.9085
20 SJR 0.9084
21 72D 0.9081
22 TEF 0.9076
23 BP5 0.9071
24 7EH 0.9070
25 BZM 0.9062
26 3K1 0.9061
27 PQM 0.9048
28 JP8 0.9043
29 CT0 0.9038
30 5DE 0.9034
31 Y27 0.9026
32 39R 0.9020
33 5TT 0.9019
34 3S9 0.9016
35 D25 0.9015
36 C0V 0.9014
37 C0E 0.9013
38 AT2 0.9011
39 A11 0.9003
40 A9B 0.8995
41 KPV 0.8993
42 SYD 0.8992
43 NVS 0.8992
44 9EG 0.8985
45 0QA 0.8982
46 0MB 0.8981
47 F41 0.8980
48 GJG 0.8978
49 CIU 0.8969
50 ENY 0.8968
51 G2V 0.8968
52 8YH 0.8967
53 1HP 0.8963
54 TFQ 0.8957
55 KWV 0.8956
56 BFL 0.8956
57 UMP 0.8952
58 789 0.8951
59 7ZO 0.8950
60 BC5 0.8950
61 PB2 0.8948
62 HPK 0.8944
63 P7V 0.8942
64 20P 0.8931
65 J84 0.8927
66 EES 0.8915
67 D9Q 0.8914
68 PTR 0.8908
69 NNF 0.8903
70 SE5 0.8903
71 LI7 0.8901
72 N9M 0.8900
73 3CX 0.8898
74 HHB 0.8898
75 HPX 0.8896
76 5C1 0.8893
77 K4T 0.8890
78 A9E 0.8890
79 6H2 0.8889
80 BSA 0.8889
81 S0B 0.8886
82 NAL 0.8883
83 20N 0.8882
84 0NJ 0.8881
85 4ZW 0.8878
86 BX4 0.8878
87 2OX 0.8877
88 CWP 0.8875
89 SZA 0.8873
90 J2P 0.8865
91 47X 0.8864
92 8CC 0.8862
93 0UL 0.8859
94 EEK 0.8856
95 NK5 0.8854
96 4CN 0.8853
97 00G 0.8852
98 FCW 0.8852
99 A6Z 0.8851
100 OLU 0.8849
101 KLS 0.8848
102 7GM 0.8845
103 1R5 0.8838
104 REG 0.8836
105 LIT 0.8835
106 7EL 0.8833
107 KWD 0.8832
108 L15 0.8830
109 6IP 0.8830
110 LR8 0.8825
111 H75 0.8825
112 F5N 0.8825
113 STL 0.8825
114 35K 0.8820
115 FMH 0.8817
116 83D 0.8813
117 F91 0.8813
118 N5B 0.8813
119 FLP 0.8812
120 DUL 0.8812
121 SQG 0.8811
122 UUL 0.8810
123 K3T 0.8808
124 J1K 0.8807
125 MFY 0.8807
126 HPF 0.8806
127 AX6 0.8804
128 OJD 0.8802
129 A6E 0.8801
130 120 0.8801
131 HCC 0.8799
132 JVB 0.8794
133 4UM 0.8793
134 SVG 0.8793
135 H50 0.8791
136 BXS 0.8788
137 HL6 0.8786
138 ESJ 0.8782
139 SX2 0.8781
140 ZUF 0.8780
141 KOH 0.8778
142 14N 0.8777
143 YZ9 0.8776
144 JON 0.8773
145 5NR 0.8773
146 121 0.8773
147 PHE ALA 0.8773
148 124 0.8772
149 S0A 0.8771
150 CR4 0.8768
151 135 0.8768
152 0H9 0.8764
153 GHQ 0.8761
154 122 0.8761
155 8V8 0.8761
156 3DE 0.8759
157 9VZ 0.8755
158 68C 0.8754
159 801 0.8752
160 2Q0 0.8750
161 2JP 0.8749
162 GP6 0.8748
163 IJ4 0.8746
164 250 0.8746
165 YKN 0.8742
166 0HY 0.8741
167 AD6 0.8740
168 TPM 0.8733
169 BZH 0.8728
170 J2N 0.8727
171 22J 0.8725
172 D2G 0.8724
173 22M 0.8724
174 GJE 0.8721
175 IAG 0.8721
176 WW3 0.8721
177 Q86 0.8720
178 AZB 0.8717
179 RPN 0.8717
180 LWA 0.8716
181 EYY 0.8716
182 JVD 0.8715
183 M29 0.8714
184 N08 0.8711
185 SNV 0.8711
186 4UE 0.8704
187 EYJ 0.8704
188 856 0.8704
189 9W8 0.8697
190 0OM 0.8695
191 6NF 0.8694
192 NPS 0.8694
193 U55 0.8688
194 EUB 0.8687
195 HMO 0.8685
196 A98 0.8685
197 103 0.8683
198 72H 0.8683
199 MI2 0.8678
200 0S0 0.8677
201 EZL 0.8677
202 PQS 0.8676
203 RGZ 0.8675
204 23M 0.8674
205 L2K 0.8669
206 K97 0.8668
207 1PB 0.8668
208 ZE7 0.8667
209 0LA 0.8666
210 BMZ 0.8665
211 SWX 0.8660
212 A4Z 0.8658
213 52F 0.8657
214 246 0.8653
215 4Z0 0.8649
216 EEY 0.8647
217 JAH 0.8645
218 6SD 0.8640
219 1GV 0.8630
220 LZ4 0.8626
221 P4T 0.8624
222 GVI 0.8620
223 DI9 0.8619
224 4BG 0.8619
225 GOE 0.8611
226 49G 0.8609
227 RKY 0.8607
228 FTK 0.8596
229 2L1 0.8595
230 LG6 0.8592
231 U73 0.8588
232 X6W 0.8586
233 6DH 0.8584
234 M25 0.8583
235 7PS 0.8583
236 4BX 0.8582
237 MQR 0.8582
238 Y0R 0.8575
239 0QX 0.8572
240 J3B 0.8562
241 PMM 0.8558
242 EAA 0.8557
243 1UA 0.8553
244 47V 0.8547
245 0OP 0.8540
246 QME 0.8512
247 2UV 0.8511
248 E8Z 0.8509
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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