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Receptor
PDB id Resolution Class Description Source Keywords
3L5T 1.86 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR THIOPHENEPIPERAZINYLQUINOLINONE INHIBITOR AT 1.86A RESOLUTI 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
956 A:123;
Valid;
none;
submit data
378.448 C20 H18 N4 O2 S CN1c2...
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 Ki = 0.075 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 Ki = 0.363 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 Ki = 0.09 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 Ki = 0.075 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 Ki = 0.363 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 Ki = 0.09 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 Ki = 0.075 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 Ki = 0.363 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 Ki = 0.09 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
Ligand no: 1; Ligand: 956; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 956 1 1
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: 168
This union binding pocket(no: 1) in the query (biounit: 3l5r.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 1QKQ MAN None
3 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
4 1VYF OLA None
5 4NS0 PIO None
6 2BS5 BGC GAL FUC None
7 2GJ5 VD3 None
8 5DKK FMN None
9 5DJU FMN None
10 5FPX GLY SER SER HIS HIS HIS HIS HIS None
11 3ZW2 NAG GAL FUC None
12 5LJB RTL None
13 2Z6C FMN None
14 5DJT FMN None
15 2Z77 HE7 None
16 1A78 TDG None
17 2PR5 FMN None
18 2CM4 RCL None
19 4HIA FMN None
20 2IFB PLM None
21 1GP6 SIN None
22 1GP6 DH2 None
23 3DZ6 PUT 1.63934
24 3STK PLM 1.63934
25 1RV1 IMZ 2.35294
26 3QRC SCR 2.45902
27 4XMF HSM 2.45902
28 3SAO DBH 2.45902
29 4ZU4 4TG 2.45902
30 4QYN RTL 2.45902
31 1FDQ HXA 2.45902
32 5VAD PRO 2.45902
33 2ZMF CMP 2.45902
34 4AZP A9M 2.45902
35 1ZB6 GST 2.45902
36 1E1O LYS 2.45902
37 5H5A 6OU 2.45902
38 1N9L FMN 2.75229
39 5D9G GLU ASN LEU TYR PHE GLN 3.27869
40 4YZ5 SLT 3.27869
41 3T0W DIW 3.27869
42 1QY1 PRZ 3.27869
43 1OPB RET 3.27869
44 5FLJ QUE 3.27869
45 5F6U 5VK 4.09836
46 4K55 H6P 4.09836
47 2C49 ADN 4.09836
48 1OJJ GLC GAL 4.09836
49 1OJK GLC BGC 4.09836
50 4H2V AMP 4.09836
51 4MZU TYD 4.09836
52 4D06 NAR 4.09836
53 3MF2 AMP 4.09836
54 4L4J NAG NAG BMA MAN NAG 4.09836
55 4H2X G5A 4.09836
56 4IEN GDP 4.09836
57 4YBN FAD 4.09836
58 5TZO 7V7 4.09836
59 3T50 FMN 4.09836
60 3A5Y KAA 4.09836
61 3ACL 3F1 4.91803
62 4YLZ LAT NAG GAL 4.91803
63 2Z3U CRR 4.91803
64 2TOH HBI 4.91803
65 6FOF LAT 4.91803
66 6F5W KG1 4.91803
67 5LUN OGA 4.91803
68 1Y7P RIP 4.91803
69 1YKD CMP 4.91803
70 5EYP LOC 4.91803
71 5ZM4 AKG 4.91803
72 5EFW FMN 5
73 3W68 VIV 5.26316
74 6FIV 3TL 5.30973
75 2J5B TYE 5.7377
76 3FW4 CAQ 5.7377
77 5HV0 AKG 5.7377
78 2VFT SOR 5.7377
79 1ODM ASV 5.7377
80 3ZO7 K6H 5.7377
81 5XIO HFG 5.7377
82 1DZK PRZ 5.7377
83 3JQ3 ADP 5.7377
84 3WW2 SF6 5.7377
85 1O51 ADP 5.7377
86 1GQG DCD 5.7377
87 2AZ5 307 5.7377
88 2G30 ALA ALA PHE 5.7377
89 4NV7 COA 5.7377
90 6E08 NAP 5.7377
91 3E2M E2M 5.7377
92 2Z81 PCJ 5.7377
93 5GLT BGC GAL NAG GAL 6.55738
94 4MOB ADP 6.55738
95 5LHT TIH 6.55738
96 2YKL NLD 6.55738
97 6GR0 F8W 6.55738
98 5UXM PEP 6.55738
99 1QIN GIP 6.55738
100 3TYZ XHP 6.55738
101 5DQ8 FLF 6.55738
102 5SVV FMN 6.55738
103 2P3I MNA 6.55738
104 3A16 PXO 7.37705
105 1LSH PLD 7.37705
106 4YVN EBS 7.37705
107 2OMN IPH 7.37705
108 3LIH RAF 7.37705
109 3M3E GAL A2G NPO 7.37705
110 1UNB AKG 7.37705
111 1UNB PN1 7.37705
112 1KZN CBN 7.37705
113 3MTX PGT 7.37705
114 6GNO XDI 8.19672
115 1TW4 CHD 8.19672
116 1ELI PYC 8.19672
117 4YGF AZM 8.19672
118 3VCA PRO 8.19672
119 4WOE ADP 8.19672
120 4RF7 ARG 8.19672
121 1OFL NGK GCD 8.19672
122 4HWT 1B2 8.19672
123 3B6R ADP 8.19672
124 3QXQ CE5 8.19672
125 1O4T OXL 8.19672
126 6D6L FY4 8.19672
127 4NG2 OHN 8.19672
128 4XCB AKG 9.01639
129 3LTW HLZ 9.01639
130 3B8I OXL 9.01639
131 2IPI AKY 9.01639
132 4I6H 1C8 9.01639
133 5FKP 6UL 9.09091
134 5M90 JIF 9.83607
135 1XF1 CIT 9.83607
136 6E1Q CFA 9.83607
137 2I6A 5I5 9.83607
138 5KJW 53C 10.6557
139 1ULE GLA GAL NAG 11.4754
140 1RJW ETF 11.4754
141 2WKQ FMN 11.4754
142 5N2D 8J8 11.4754
143 5NIU 8YZ 11.4754
144 1XL8 152 12.2951
145 5DG2 GAL GLC 12.2951
146 4D4U FUC GAL NAG 12.2951
147 4FFG LBS 12.2951
148 3KFF ZBT 13.1148
149 3KFF XBT 13.1148
150 5EO8 TFU 13.1148
151 3AGC RCC 13.1148
152 1R5L VIV 13.1148
153 2VWA PTY 13.8614
154 5H9Q TD2 13.9344
155 3QPB URA 13.9344
156 1MDC PLM 13.9344
157 1KGI T4A 14.7541
158 4IAW LIZ 14.7541
159 2YMZ LAT 15.5738
160 1NYW DAU 15.5738
161 3A5Z KAA 15.5738
162 3WV6 GAL GLC 16.3934
163 1PVC ILE SER GLU VAL 18.0328
164 6CC0 EWM 18.8525
165 5L2R MLA 20.4918
166 5W10 CMP 21.3115
167 4GCZ FMN 25.4098
168 3GAC ENO 47.8632
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