Receptor
PDB id Resolution Class Description Source Keywords
3L5R 1.94 Å EC: 5.3.2.1 CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH PHENYLCHROMENONE INHIBITOR AT 1.94A RESOLUTION HOMO SAPIENS PROTEIN-LIGAND COMPLEX CYTOKINE CYTOPLASM IMMUNE RESPONSE INFLAMMATORY RESPONSE INNATE IMMUNITY ISOMERASE PHOSPHOPROTEIN SECRETED ACETYLATION
Ref.: FRAGMENT SCREENING OF INHIBITORS FOR MIF TAUTOMERASE REVEALS 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 (MIF) WITH PHENYLCHROMENONE INHIBITOR AT 1.94A RESOLUTION HOMO SAPIENS PROTEIN-LIGAND COMPLEX CYTOKINE CYTOPLASM IMMUNE RESPONSE INFLAMMATORY RESPONSE INNATE IMMUNITY ISOMERASE PHOSPHOPROTEIN SECRETED ACETYLATION
Ref.: FRAGMENT SCREENING OF INHIBITORS FOR MIF TAUTOMERASE REVEALS A CRYPTIC SURFACE BINDING SITE. BIOORG.MED.CHEM.LETT. V. 20 1821 2010
Members (20)
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 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
10 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
11 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
12 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
13 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
14 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
15 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
16 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
17 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
18 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
19 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
20 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
70% Homology Family (21)
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 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
10 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
11 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
12 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
13 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
14 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
15 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
16 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
17 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
18 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
19 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
20 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
21 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
10 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
11 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
12 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
13 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
14 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
15 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
16 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
17 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
18 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
19 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
20 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
21 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
22 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
23 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
24 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L5R; Ligand: 47X; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 3l5r.bio1) has 77 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0006211 0.53214 None
2 1LFO OLA 0.006759 0.45302 None
3 4NS0 PIO 0.02281 0.4441 None
4 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.02178 0.42725 None
5 2Z6C FMN 0.02669 0.42274 None
6 1EPB REA 0.04785 0.41516 None
7 2PR5 FMN 0.04615 0.41054 None
8 2IFB PLM 0.03501 0.40909 None
9 4BG4 ADP 0.04776 0.41241 1.63934
10 3STK PLM 0.01058 0.4108 1.63934
11 4XMF HSM 0.007705 0.46832 2.45902
12 2ZHL NAG GAL GAL NAG 0.03356 0.42977 2.45902
13 5VAD PRO 0.04646 0.4188 2.45902
14 1N9L FMN 0.04505 0.41107 2.75229
15 5D9G GLU ASN LEU TYR PHE GLN 0.02687 0.44253 3.27869
16 1OPB RET 0.03185 0.41881 3.27869
17 4K55 H6P 0.007836 0.47354 4.09836
18 1OJJ GLC GAL 0.02748 0.44197 4.09836
19 2C49 ADN 0.01381 0.44047 4.09836
20 3MF2 AMP 0.01603 0.42552 4.09836
21 4H2X G5A 0.02618 0.42317 4.09836
22 3T50 FMN 0.046 0.4106 4.09836
23 2XVD AS6 0.01946 0.40971 4.09836
24 5EFW FMN 0.02231 0.42671 5
25 3W68 VIV 0.02532 0.42113 5.26316
26 2J5B TYE 0.02119 0.45451 5.7377
27 2VFT SOR 0.02582 0.43968 5.7377
28 1DZK PRZ 0.02398 0.4344 5.7377
29 1AJ0 SAN 0.01688 0.42993 5.7377
30 3JQ3 ADP 0.04108 0.42827 5.7377
31 2AZ5 307 0.03166 0.42177 5.7377
32 2G30 ALA ALA PHE 0.01456 0.41817 5.7377
33 4NV7 COA 0.02791 0.40479 5.7377
34 2Z81 PCJ 0.03067 0.40089 5.7377
35 1QIN GIP 0.006554 0.4237 6.55738
36 5SVV FMN 0.02589 0.42065 6.55738
37 3A16 PXO 0.002488 0.50339 7.37705
38 4YVN EBS 0.007162 0.48204 7.37705
39 4O9S 2RY 0.03756 0.40096 7.37705
40 1SN0 T44 0.01021 0.4582 8.19672
41 5N2D 8J8 0.03059 0.41971 11.4754
42 1XL8 152 0.0142 0.46613 12.2951
43 5DG2 GAL GLC 0.01716 0.43394 12.2951
44 4FFG LBS 0.02963 0.41253 12.2951
45 3KFF XBT 0.007018 0.48083 13.1148
46 3KFF ZBT 0.007018 0.48083 13.1148
47 4IAW LIZ 0.02934 0.43655 14.7541
48 2YMZ LAT 0.0116 0.44137 15.5738
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