Receptor
PDB id Resolution Class Description Source Keywords
3L5S 1.86 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR IMIDAZOPYRIMIDINYLPHENYL INHIBITOR AT 1.86A 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
88X A:123;
 Valid;
 none;
 submit data
267.283 C15 H13 N3 O2 CCC1=...
SO4 B:123;
C:123;
 Invalid;
Invalid;
 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: 88X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 88X 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 88X; Similar ligands found: 138
No: Ligand Similarity coefficient
1 WDW 0.9252
2 7PS 0.9224
3 97K 0.9138
4 SQM 0.9095
5 IDZ 0.9085
6 T21 0.9082
7 AP6 0.9080
8 UN9 0.9067
9 DE7 0.9061
10 D64 0.9045
11 FNT 0.9026
12 DX2 0.9022
13 4AU 0.9014
14 PNJ 0.9009
15 PNG 0.8996
16 PNW 0.8996
17 LIG 0.8996
18 MBE 0.8984
19 TVC 0.8982
20 3WL 0.8976
21 Q92 0.8972
22 7G2 0.8960
23 GEN 0.8948
24 147 0.8945
25 CUQ 0.8934
26 E6Q 0.8933
27 FLF 0.8928
28 TCW 0.8924
29 JCQ 0.8922
30 2QV 0.8920
31 A45 0.8920
32 MQR 0.8917
33 2QU 0.8908
34 5RU 0.8896
35 JVB 0.8895
36 OA4 0.8893
37 IXG 0.8890
38 IXM 0.8886
39 MHB 0.8885
40 H32 0.8872
41 8M5 0.8867
42 QC1 0.8863
43 4HG 0.8858
44 NFL 0.8857
45 5VU 0.8856
46 CMG 0.8838
47 9CE 0.8823
48 GAL PHB 0.8819
49 XEV 0.8819
50 FXE 0.8819
51 HN2 0.8818
52 QNM 0.8817
53 BMZ 0.8802
54 HBI 0.8796
55 BUX 0.8796
56 WG8 0.8780
57 1AJ 0.8778
58 1EL 0.8778
59 47V 0.8777
60 PIQ 0.8776
61 Q2S 0.8770
62 PMM 0.8770
63 122 0.8767
64 FX5 0.8767
65 9ME 0.8764
66 RGK 0.8760
67 1XS 0.8760
68 T5J 0.8757
69 120 0.8757
70 BZC 0.8754
71 X8E 0.8747
72 UL1 0.8741
73 MT6 0.8733
74 JMM 0.8726
75 TCR 0.8722
76 4JV 0.8718
77 1R5 0.8717
78 C0Y 0.8714
79 U12 0.8710
80 JF5 0.8710
81 BIO 0.8710
82 6EN 0.8707
83 YE6 0.8704
84 ELH 0.8701
85 0MB 0.8698
86 7ZO 0.8695
87 XYS XYS 0.8693
88 HN3 0.8684
89 U4J 0.8680
90 19E 0.8678
91 08C 0.8677
92 KU1 0.8676
93 M3W 0.8665
94 0KC 0.8661
95 AZC 0.8659
96 P4T 0.8653
97 ISX 0.8652
98 JNW 0.8647
99 135 0.8646
100 6DQ 0.8641
101 H4B 0.8636
102 697 0.8633
103 GZV 0.8627
104 B2E 0.8624
105 HZ8 0.8624
106 6QT 0.8624
107 92O 0.8623
108 69W 0.8622
109 5M2 0.8620
110 OAQ 0.8619
111 GLA BEZ 0.8619
112 WCU 0.8619
113 K8Y 0.8616
114 124 0.8613
115 Y06 0.8613
116 N18 0.8609
117 5NN 0.8609
118 041 0.8604
119 YZ9 0.8603
120 3F4 0.8599
121 25F 0.8597
122 YEX 0.8595
123 LI7 0.8594
124 HH6 0.8593
125 JF8 0.8591
126 CLI 0.8588
127 GAA 0.8585
128 9MK 0.8585
129 4ZF 0.8582
130 SZ5 0.8581
131 AV4 0.8575
132 PZX 0.8563
133 E9L 0.8550
134 5BX 0.8549
135 H2W 0.8548
136 5C1 0.8548
137 581 0.8523
138 A0R 0.8518
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
APoc FAQ
Feedback